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

3
Patents

387.03073 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.038006 177.6
[M+Na]+ 410.019948 178.1
[M-H]- 386.023454 179.2
[M+NH4]+ 405.064553 186.2
[M+K]+ 425.993888 170.2
[M+H-H2O]+ 370.027990 172.7
[M+HCOO]- 432.028931 191.1
[M+CH3COO]- 446.044581 214.4
[M+Na-2H]- 408.005396 180.2
[M]+ 387.03018142 175.4
[M]- 387.03127858 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