CID 374918

Nsc653503

Structural Information

Molecular Formula

C₁₂H₁₄N₂OS

SMILES

CC1(CSC1)N2C3=CC=CC=C3N(C2=O)C

InChI

InChI=1S/C12H14N2OS/c1-12(7-16-8-12)14-10-6-4-3-5-9(10)13(2)11(14)15/h3-6H,7-8H2,1-2H3

InChIKey

XTTXQOOSUDFEGP-UHFFFAOYSA-N

Compound name

1-methyl-3-(3-methylthietan-3-yl)benzimidazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 234.08269 Da
Monoisotopic Mass: 1.6
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]+	235.089966	144.7
[M+Na]+	257.071908	155.3
[M-H]-	233.075414	150.8
[M+NH4]+	252.116513	159.5
[M+K]+	273.045848	154.2
[M+H-H2O]+	217.079950	133.4
[M+HCOO]-	279.080891	161.5
[M+CH3COO]-	293.096541	158.1
[M+Na-2H]-	255.057356	148.3
[M]+	234.08214142	158.0
[M]-	234.08323858	158.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.