CID 4259944

Methyl {[5-({[(methoxycarbonyl)amino]carbothioyl}amino)-2-methyl-1h-benzimidazol-6-yl]amino}carbothioylcarbamate

Structural Information

Molecular Formula
C14H16N6O4S2
SMILES
CC1=NC2=CC(=C(C=C2N1)NC(=S)NC(=O)OC)NC(=S)NC(=O)OC
InChI
InChI=1S/C14H16N6O4S2/c1-6-15-7-4-9(17-11(25)19-13(21)23-2)10(5-8(7)16-6)18-12(26)20-14(22)24-3/h4-5H,1-3H3,(H,15,16)(H2,17,19,21,25)(H2,18,20,22,26)
InChIKey
KVODVAWXWLSOPO-UHFFFAOYSA-N
Compound name
methyl N-[[6-(methoxycarbonylcarbamothioylamino)-2-methyl-1H-benzimidazol-5-yl]carbamothioyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.06744 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.07472 186.3
[M+Na]+ 419.05666 190.3
[M+NH4]+ 414.10126 189.1
[M+K]+ 435.03060 187.1
[M-H]- 395.06016 185.2
[M+Na-2H]- 417.04211 186.8
[M]+ 396.06689 186.5
[M]- 396.06799 186.5
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.