CID 493150

Chembl177325

Structural Information

Molecular Formula

C₁₂H₉N₃O₂S

SMILES

CC1=NC(=CS1)CN2C=NC3=C2C(=O)C=CC3=O

InChI

InChI=1S/C12H9N3O2S/c1-7-14-8(5-18-7)4-15-6-13-11-9(16)2-3-10(17)12(11)15/h2-3,5-6H,4H2,1H3

InChIKey

VLDBWVXKOHLFNZ-UHFFFAOYSA-N

Compound name

1-[(2-methyl-1,3-thiazol-4-yl)methyl]benzimidazole-4,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 259.04153 Da
Monoisotopic Mass: 1.3
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]+	260.048806	156.0
[M+Na]+	282.030748	169.7
[M-H]-	258.034254	162.1
[M+NH4]+	277.075353	175.0
[M+K]+	298.004688	165.2
[M+H-H2O]+	242.038790	149.5
[M+HCOO]-	304.039731	174.7
[M+CH3COO]-	318.055381	169.9
[M+Na-2H]-	280.016196	156.5
[M]+	259.04098142	162.2
[M]-	259.04207858	162.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.