CID 14619080

Dtxsid401024910

Structural Information

Molecular Formula
C12H14N4O5S
SMILES
COC(=O)NC(=O)NC1=CC=CC=C1NC(=S)NC(=O)OC
InChI
InChI=1S/C12H14N4O5S/c1-20-11(18)15-9(17)13-7-5-3-4-6-8(7)14-10(22)16-12(19)21-2/h3-6H,1-2H3,(H2,13,15,17,18)(H2,14,16,19,22)
InChIKey
ZNPQZXKVOYZCOW-UHFFFAOYSA-N
Compound name
methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamoyl]carbamate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

326.06848 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07576 172.7
[M+Na]+ 349.05770 175.7
[M-H]- 325.06120 175.8
[M+NH4]+ 344.10230 185.3
[M+K]+ 365.03164 174.4
[M+H-H2O]+ 309.06574 164.1
[M+HCOO]- 371.06668 192.3
[M+CH3COO]- 385.08233 211.5
[M+Na-2H]- 347.04315 173.4
[M]+ 326.06793 173.9
[M]- 326.06903 173.9
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

No patent data available for this compound.