CID 5151474

Thibenzazoline

Structural Information

Molecular Formula

C₉H₁₀N₂O₂S

SMILES

C1=CC=C2C(=C1)N(C(=S)N2CO)CO

InChI

InChI=1S/C9H10N2O2S/c12-5-10-7-3-1-2-4-8(7)11(6-13)9(10)14/h1-4,12-13H,5-6H2

InChIKey

GQXDJKKLSSXFMP-UHFFFAOYSA-N

Compound name

1,3-bis(hydroxymethyl)benzimidazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 201
Patents: 210.0463 Da
Monoisotopic Mass: 0.4
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]+	211.053576	141.3
[M+Na]+	233.035518	153.7
[M-H]-	209.039024	142.1
[M+NH4]+	228.080123	160.5
[M+K]+	249.009458	148.6
[M+H-H2O]+	193.043560	135.9
[M+HCOO]-	255.044501	157.9
[M+CH3COO]-	269.060151	154.6
[M+Na-2H]-	231.020966	144.8
[M]+	210.04575142	145.3
[M]-	210.04684858	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe