CID 88125

80983-34-2

Structural Information

Molecular Formula

C₁₀H₁₃N₃O₂S

SMILES

CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)N

InChI

InChI=1S/C10H13N3O2S/c1-2-5-16(14,15)7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6H,2,5H2,1H3,(H3,11,12,13)

InChIKey

WTPBIYSMFKUQKY-UHFFFAOYSA-N

Compound name

6-propylsulfonyl-1H-benzimidazol-2-amine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 90
Patents: 239.07285 Da
Monoisotopic Mass: 1.4
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]+	240.080126	151.4
[M+Na]+	262.062068	162.4
[M-H]-	238.065574	152.7
[M+NH4]+	257.106673	169.2
[M+K]+	278.036008	157.3
[M+H-H2O]+	222.070110	145.4
[M+HCOO]-	284.071051	168.1
[M+CH3COO]-	298.086701	187.5
[M+Na-2H]-	260.047516	156.0
[M]+	239.07230142	154.2
[M]-	239.07339858	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe