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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.04881 156.0
[M+Na]+ 282.03075 169.7
[M-H]- 258.03425 162.1
[M+NH4]+ 277.07535 175.0
[M+K]+ 298.00469 165.2
[M+H-H2O]+ 242.03879 149.5
[M+HCOO]- 304.03973 174.7
[M+CH3COO]- 318.05538 169.9
[M+Na-2H]- 280.01620 156.5
[M]+ 259.04098 162.2
[M]- 259.04208 162.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.