PubChemLite - 2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(3-methoxy-3-methyl-but-1-ynyl)phenyl]acetamide (C24H23Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)OC

InChI

InChI=1S/C24H23Cl2N5O2S/c1-24(2,33-3)11-10-15-4-8-20(18(25)12-15)27-22(32)14-34-23-28-29-30-31(23)21-9-7-17(13-19(21)26)16-5-6-16/h4,7-9,12-13,16H,5-6,14H2,1-3H3,(H,27,32)

InChIKey

ZAXMBIREHBBCMP-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(3-methoxy-3-methylbut-1-ynyl)phenyl]acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	516.10228	212.8
[M+Na]+	538.08422	227.5
[M-H]-	514.08772	218.0
[M+NH4]+	533.12882	214.0
[M+K]+	554.05816	215.1
[M+H-H2O]+	498.09226	199.5
[M+HCOO]-	560.09320	213.6
[M+CH3COO]-	574.10885	218.7
[M+Na-2H]-	536.06967	209.8
[M]+	515.09445	216.9
[M]-	515.09555	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.10228

212.8

[M+Na]+

538.08422

227.5

[M-H]-

514.08772

218.0

[M+NH4]+

533.12882

214.0

[M+K]+

554.05816

215.1

[M+H-H2O]+

498.09226

199.5

[M+HCOO]-

560.09320

213.6

[M+CH3COO]-

574.10885

218.7

[M+Na-2H]-

536.06967

209.8

[M]+

515.09445

216.9

[M]-

515.09555

216.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(3-methoxy-3-methyl-but-1-ynyl)phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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