CID 3481724

Methyl [2-({[(methoxycarbonyl)amino]carbothioyl}amino)-4-nitroanilino]carbothioylcarbamate

Structural Information

Molecular Formula
C12H13N5O6S2
SMILES
COC(=O)NC(=S)NC1=C(C=C(C=C1)[N+](=O)[O-])NC(=S)NC(=O)OC
InChI
InChI=1S/C12H13N5O6S2/c1-22-11(18)15-9(24)13-7-4-3-6(17(20)21)5-8(7)14-10(25)16-12(19)23-2/h3-5H,1-2H3,(H2,13,15,18,24)(H2,14,16,19,25)
InChIKey
YTRJHQALLSGRAG-UHFFFAOYSA-N
Compound name
methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-nitrophenyl]carbamothioyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

387.03073 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.03801 177.6
[M+Na]+ 410.01995 178.1
[M-H]- 386.02345 179.2
[M+NH4]+ 405.06455 186.2
[M+K]+ 425.99389 170.2
[M+H-H2O]+ 370.02799 172.7
[M+HCOO]- 432.02893 191.1
[M+CH3COO]- 446.04458 214.4
[M+Na-2H]- 408.00540 180.2
[M]+ 387.03018 175.4
[M]- 387.03128 175.4
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