PubChemLite - Acetamide, 2-[[1-(6-chloro-2,3-dihydro-1h-inden-5-yl)-1h-tetrazol-5-yl]thio]-n-[2-chloro-4-(3-hydroxy-3-methyl-1-butynyl)phenyl]- (C23H21Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C4CCCC4=C3)Cl)Cl)O

InChI

InChI=1S/C23H21Cl2N5O2S/c1-23(2,32)9-8-14-6-7-19(17(24)10-14)26-21(31)13-33-22-27-28-29-30(22)20-12-16-5-3-4-15(16)11-18(20)25/h6-7,10-12,32H,3-5,13H2,1-2H3,(H,26,31)

InChIKey

QZASIMMOHOTAFN-UHFFFAOYSA-N

Compound name

2-[1-(6-chloro-2,3-dihydro-1H-inden-5-yl)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]+	502.08658	223.3
[M+Na]+	524.06852	234.1
[M-H]-	500.07202	224.7
[M+NH4]+	519.11312	229.3
[M+K]+	540.04246	224.1
[M+H-H2O]+	484.07656	208.3
[M+HCOO]-	546.07750	219.4
[M+CH3COO]-	560.09315	227.6
[M+Na-2H]-	522.05397	217.2
[M]+	501.07875	222.4
[M]-	501.07985	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.08658

223.3

[M+Na]+

524.06852

234.1

[M-H]-

500.07202

224.7

[M+NH4]+

519.11312

229.3

[M+K]+

540.04246

224.1

[M+H-H2O]+

484.07656

208.3

[M+HCOO]-

546.07750

219.4

[M+CH3COO]-

560.09315

227.6

[M+Na-2H]-

522.05397

217.2

[M]+

501.07875

222.4

[M]-

501.07985

222.4

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

Acetamide, 2-[[1-(6-chloro-2,3-dihydro-1h-inden-5-yl)-1h-tetrazol-5-yl]thio]-n-[2-chloro-4-(3-hydroxy-3-methyl-1-butynyl)phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe