PubChemLite - Chembl232961 (C23H22Cl2N6OS)

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)N

InChI

InChI=1S/C23H22Cl2N6OS/c1-23(2,26)10-9-14-3-7-19(17(24)11-14)27-21(32)13-33-22-28-29-30-31(22)20-8-6-16(12-18(20)25)15-4-5-15/h3,6-8,11-12,15H,4-5,13,26H2,1-2H3,(H,27,32)

InChIKey

UPKYAAANFCQHRK-UHFFFAOYSA-N

Compound name

N-[4-(3-amino-3-methylbut-1-ynyl)-2-chlorophenyl]-2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetamide

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]+	501.10256	210.2
[M+Na]+	523.08450	224.6
[M-H]-	499.08800	215.0
[M+NH4]+	518.12910	211.5
[M+K]+	539.05844	211.6
[M+H-H2O]+	483.09254	197.3
[M+HCOO]-	545.09348	211.5
[M+CH3COO]-	559.10913	215.9
[M+Na-2H]-	521.06995	207.4
[M]+	500.09473	211.7
[M]-	500.09583	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.10256

210.2

[M+Na]+

523.08450

224.6

[M-H]-

499.08800

215.0

[M+NH4]+

518.12910

211.5

[M+K]+

539.05844

211.6

[M+H-H2O]+

483.09254

197.3

[M+HCOO]-

545.09348

211.5

[M+CH3COO]-

559.10913

215.9

[M+Na-2H]-

521.06995

207.4

[M]+

500.09473

211.7

[M]-

500.09583

211.7

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

Chembl232961

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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