PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(1h-imidazol-2-yl)phenyl]acetamide (C22H21Cl2N7OS)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=NC=CN4)Cl)Cl

InChI

InChI=1S/C22H21Cl2N7OS/c1-22(2,3)14-5-7-18(16(24)11-14)31-21(28-29-30-31)33-12-19(32)27-17-6-4-13(10-15(17)23)20-25-8-9-26-20/h4-11H,12H2,1-3H3,(H,25,26)(H,27,32)

InChIKey

PTKFUXDVUNUXLT-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(1H-imidazol-2-yl)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]+	502.09783	214.8
[M+Na]+	524.07977	225.7
[M-H]-	500.08327	220.7
[M+NH4]+	519.12437	218.9
[M+K]+	540.05371	216.5
[M+H-H2O]+	484.08781	204.1
[M+HCOO]-	546.08875	217.0
[M+CH3COO]-	560.10440	221.7
[M+Na-2H]-	522.06522	211.6
[M]+	501.09000	221.5
[M]-	501.09110	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.09783

214.8

[M+Na]+

524.07977

225.7

[M-H]-

500.08327

220.7

[M+NH4]+

519.12437

218.9

[M+K]+

540.05371

216.5

[M+H-H2O]+

484.08781

204.1

[M+HCOO]-

546.08875

217.0

[M+CH3COO]-

560.10440

221.7

[M+Na-2H]-

522.06522

211.6

[M]+

501.09000

221.5

[M]-

501.09110

221.5

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

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(1h-imidazol-2-yl)phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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