CID 10468614

Chembl232280

Structural Information

Molecular Formula

C₁₄H₁₁ClN₂S

SMILES

C1=CC=C(C=C1)SCC2=NC3=C(N2)C=C(C=C3)Cl

InChI

InChI=1S/C14H11ClN2S/c15-10-6-7-12-13(8-10)17-14(16-12)9-18-11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17)

InChIKey

SPQAQERDTGBMRA-UHFFFAOYSA-N

Compound name

6-chloro-2-(phenylsulfanylmethyl)-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 274.03314 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]+	275.040416	157.2
[M+Na]+	297.022358	169.4
[M-H]-	273.025864	161.8
[M+NH4]+	292.066963	174.9
[M+K]+	312.996298	161.4
[M+H-H2O]+	257.030400	150.5
[M+HCOO]-	319.031341	170.1
[M+CH3COO]-	333.046991	169.7
[M+Na-2H]-	295.007806	161.2
[M]+	274.03259142	161.8
[M]-	274.03368858	161.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.