CID 3009062

Methyl 3-[(3,4-dimethoxyphenyl)carbamothioylamino]propanoate

Structural Information

Molecular Formula
C13H18N2O4S
SMILES
COC1=C(C=C(C=C1)NC(=S)NCCC(=O)OC)OC
InChI
InChI=1S/C13H18N2O4S/c1-17-10-5-4-9(8-11(10)18-2)15-13(20)14-7-6-12(16)19-3/h4-5,8H,6-7H2,1-3H3,(H2,14,15,20)
InChIKey
SERPRNOBGPGXIY-UHFFFAOYSA-N
Compound name
methyl 3-[(3,4-dimethoxyphenyl)carbamothioylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.09872 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10600 167.6
[M+Na]+ 321.08794 172.9
[M-H]- 297.09144 170.9
[M+NH4]+ 316.13254 182.7
[M+K]+ 337.06188 170.7
[M+H-H2O]+ 281.09598 159.9
[M+HCOO]- 343.09692 186.5
[M+CH3COO]- 357.11257 205.6
[M+Na-2H]- 319.07339 168.1
[M]+ 298.09817 173.0
[M]- 298.09927 173.0
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.