CID 2673191

475977-83-4

Structural Information

Molecular Formula

C₁₅H₁₁N₃S

SMILES

C1=CC=C2C(=C1)NC(=N2)SCC3=CC=C(C=C3)C#N

InChI

InChI=1S/C15H11N3S/c16-9-11-5-7-12(8-6-11)10-19-15-17-13-3-1-2-4-14(13)18-15/h1-8H,10H2,(H,17,18)

InChIKey

JTVJMAAEVDXIRL-UHFFFAOYSA-N

Compound name

4-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 265.06738 Da
Monoisotopic Mass: 3.3
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]+	266.07466	165.0
[M+Na]+	288.05660	178.1
[M-H]-	264.06010	168.1
[M+NH4]+	283.10120	180.1
[M+K]+	304.03054	169.5
[M+H-H2O]+	248.06464	150.7
[M+HCOO]-	310.06558	178.6
[M+CH3COO]-	324.08123	175.3
[M+Na-2H]-	286.04205	168.0
[M]+	265.06683	162.2
[M]-	265.06793	162.2

Literature stripe

literature stripe

Patent stripe

patents stripe