CID 33919

Ensulizole

Structural Information

Molecular Formula

C₁₃H₁₀N₂O₃S

SMILES

C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O

InChI

InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)

InChIKey

UVCJGUGAGLDPAA-UHFFFAOYSA-N

Compound name

2-phenyl-3H-benzimidazole-5-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 54
References: 40673
Patents: 274.0412 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]+	275.048476	159.0
[M+Na]+	297.030418	170.6
[M-H]-	273.033924	163.0
[M+NH4]+	292.075023	174.8
[M+K]+	313.004358	164.5
[M+H-H2O]+	257.038460	152.7
[M+HCOO]-	319.039401	174.7
[M+CH3COO]-	333.055051	171.2
[M+Na-2H]-	295.015866	164.8
[M]+	274.04065142	161.8
[M]-	274.04174858	161.8

Literature stripe

literature stripe

Patent stripe

patents stripe