CID 3009073

Methyl 3-[(4-nitrophenyl)carbamothioylamino]propanoate

Structural Information

Molecular Formula
C11H13N3O4S
SMILES
COC(=O)CCNC(=S)NC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H13N3O4S/c1-18-10(15)6-7-12-11(19)13-8-2-4-9(5-3-8)14(16)17/h2-5H,6-7H2,1H3,(H2,12,13,19)
InChIKey
LODDNSJYOMMWIR-UHFFFAOYSA-N
Compound name
methyl 3-[(4-nitrophenyl)carbamothioylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.06268 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.06996 159.6
[M+Na]+ 306.05190 163.4
[M-H]- 282.05540 162.7
[M+NH4]+ 301.09650 173.9
[M+K]+ 322.02584 156.5
[M+H-H2O]+ 266.05994 156.4
[M+HCOO]- 328.06088 179.7
[M+CH3COO]- 342.07653 194.8
[M+Na-2H]- 304.03735 163.2
[M]+ 283.06213 159.0
[M]- 283.06323 159.0
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.