CID 3001921

Nsc648596

Structural Information

Molecular Formula
C16H13N5O3S2
SMILES
CC1=C(SC(=N1)C(=S)N)C(=O)CC(=O)C(=O)NC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C16H13N5O3S2/c1-7-12(26-15(18-7)13(17)25)10(22)6-11(23)14(24)21-16-19-8-4-2-3-5-9(8)20-16/h2-5H,6H2,1H3,(H2,17,25)(H2,19,20,21,24)
InChIKey
DQIWPMIVMJNDEG-UHFFFAOYSA-N
Compound name
N-(1H-benzimidazol-2-yl)-4-(2-carbamothioyl-4-methyl-1,3-thiazol-5-yl)-2,4-dioxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

387.046 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.05328 186.4
[M+Na]+ 410.03522 194.8
[M-H]- 386.03872 189.9
[M+NH4]+ 405.07982 197.9
[M+K]+ 426.00916 188.9
[M+H-H2O]+ 370.04326 180.4
[M+HCOO]- 432.04420 196.0
[M+CH3COO]- 446.05985 217.9
[M+Na-2H]- 408.02067 183.5
[M]+ 387.04545 189.7
[M]- 387.04655 189.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe