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 185.9
[M+Na]+ 419.05666 191.3
[M-H]- 395.06016 186.5
[M+NH4]+ 414.10126 196.2
[M+K]+ 435.03060 186.4
[M+H-H2O]+ 379.06470 178.6
[M+HCOO]- 441.06564 197.0
[M+CH3COO]- 455.08129 222.4
[M+Na-2H]- 417.04211 187.0
[M]+ 396.06689 188.9
[M]- 396.06799 188.9
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

patents stripe