CID 3009063

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

Structural Information

Molecular Formula
C14H20N2O4S
SMILES
CCOC(=O)CCNC(=S)NC1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C14H20N2O4S/c1-4-20-13(17)7-8-15-14(21)16-10-5-6-11(18-2)12(9-10)19-3/h5-6,9H,4,7-8H2,1-3H3,(H2,15,16,21)
InChIKey
WJLMHNWBLOLMHZ-UHFFFAOYSA-N
Compound name
ethyl 3-[(3,4-dimethoxyphenyl)carbamothioylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.11438 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12166 172.0
[M+Na]+ 335.10360 176.8
[M-H]- 311.10710 175.1
[M+NH4]+ 330.14820 186.5
[M+K]+ 351.07754 174.4
[M+H-H2O]+ 295.11164 164.1
[M+HCOO]- 357.11258 190.6
[M+CH3COO]- 371.12823 208.6
[M+Na-2H]- 333.08905 172.0
[M]+ 312.11383 177.7
[M]- 312.11493 177.7
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.