CID 244821

23976-76-3

Structural Information

Molecular Formula

C₁₄H₁₁ClN₂S

SMILES

C1=CC=C2C(=C1)NC(=N2)SCC3=CC=C(C=C3)Cl

InChI

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

InChIKey

JUFYNYOXBHJQOC-UHFFFAOYSA-N

Compound name

2-[(4-chlorophenyl)methylsulfanyl]-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
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]+	275.04042	157.2
[M+Na]+	297.02236	169.4
[M-H]-	273.02586	161.8
[M+NH4]+	292.06696	174.9
[M+K]+	312.99630	161.4
[M+H-H2O]+	257.03040	150.5
[M+HCOO]-	319.03134	170.1
[M+CH3COO]-	333.04699	169.7
[M+Na-2H]-	295.00781	161.2
[M]+	274.03259	161.8
[M]-	274.03369	161.8

Literature stripe

literature stripe

Patent stripe

patents stripe