CID 9797740

220757-74-4

Structural Information

Molecular Formula

C₁₆H₁₆ClN₃OS

SMILES

CC1=CN=C(C(=C1Cl)C)CSC2=NC3=C(N2)C=C(C=C3)OC

InChI

InChI=1S/C16H16ClN3OS/c1-9-7-18-14(10(2)15(9)17)8-22-16-19-12-5-4-11(21-3)6-13(12)20-16/h4-7H,8H2,1-3H3,(H,19,20)

InChIKey

UPVARCHBWKDWRW-UHFFFAOYSA-N

Compound name

2-[(4-chloro-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 333.07025 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

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]+	334.077526	174.7
[M+Na]+	356.059468	188.1
[M-H]-	332.062974	178.6
[M+NH4]+	351.104073	189.3
[M+K]+	372.033408	180.2
[M+H-H2O]+	316.067510	167.3
[M+HCOO]-	378.068451	185.6
[M+CH3COO]-	392.084101	186.3
[M+Na-2H]-	354.044916	175.5
[M]+	333.06970142	182.9
[M]-	333.07079858	182.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe