CID 2384387

69002-94-4

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂S

SMILES

C1=CC=C2C(=C1)NC(=N2)SCCCC(=O)O

InChI

InChI=1S/C11H12N2O2S/c14-10(15)6-3-7-16-11-12-8-4-1-2-5-9(8)13-11/h1-2,4-5H,3,6-7H2,(H,12,13)(H,14,15)

InChIKey

HDIDVWDIDBGIAM-UHFFFAOYSA-N

Compound name

4-(1H-benzimidazol-2-ylsulfanyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 236.06195 Da
Monoisotopic Mass: 2.0
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]+	237.069226	149.9
[M+Na]+	259.051168	159.3
[M-H]-	235.054674	149.7
[M+NH4]+	254.095773	167.4
[M+K]+	275.025108	154.4
[M+H-H2O]+	219.059210	143.7
[M+HCOO]-	281.060151	165.0
[M+CH3COO]-	295.075801	183.7
[M+Na-2H]-	257.036616	152.9
[M]+	236.06140142	153.3
[M]-	236.06249858	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe