PubChemLite - 2-[1-(2-chloro-4,6-dimethyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(3-hydroxy-3-methyl-but-1-ynyl)phenyl]acetamide (C22H21Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)Cl)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)O)Cl)C

InChI

InChI=1S/C22H21Cl2N5O2S/c1-13-9-14(2)20(17(24)10-13)29-21(26-27-28-29)32-12-19(30)25-18-6-5-15(11-16(18)23)7-8-22(3,4)31/h5-6,9-11,31H,12H2,1-4H3,(H,25,30)

InChIKey

DZERKTUYIZILJF-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(3-hydroxy-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]+	490.08658	216.9
[M+Na]+	512.06852	227.6
[M-H]-	488.07202	217.7
[M+NH4]+	507.11312	221.0
[M+K]+	528.04246	218.7
[M+H-H2O]+	472.07656	201.3
[M+HCOO]-	534.07750	213.7
[M+CH3COO]-	548.09315	236.1
[M+Na-2H]-	510.05397	211.4
[M]+	489.07875	216.9
[M]-	489.07985	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.08658

216.9

[M+Na]+

512.06852

227.6

[M-H]-

488.07202

217.7

[M+NH4]+

507.11312

221.0

[M+K]+

528.04246

218.7

[M+H-H2O]+

472.07656

201.3

[M+HCOO]-

534.07750

213.7

[M+CH3COO]-

548.09315

236.1

[M+Na-2H]-

510.05397

211.4

[M]+

489.07875

216.9

[M]-

489.07985

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-4,6-dimethyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(3-hydroxy-3-methyl-but-1-ynyl)phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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