CID 3009071

Ethyl 3-[(4-methoxyphenyl)carbamothioylamino]propanoate

Structural Information

Molecular Formula
C13H18N2O3S
SMILES
CCOC(=O)CCNC(=S)NC1=CC=C(C=C1)OC
InChI
InChI=1S/C13H18N2O3S/c1-3-18-12(16)8-9-14-13(19)15-10-4-6-11(17-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H2,14,15,19)
InChIKey
LRKUUPXVDVUBGY-UHFFFAOYSA-N
Compound name
ethyl 3-[(4-methoxyphenyl)carbamothioylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.10382 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.11110 165.0
[M+Na]+ 305.09304 169.6
[M-H]- 281.09654 168.0
[M+NH4]+ 300.13764 180.6
[M+K]+ 321.06698 166.8
[M+H-H2O]+ 265.10108 157.3
[M+HCOO]- 327.10202 183.7
[M+CH3COO]- 341.11767 202.2
[M+Na-2H]- 303.07849 165.9
[M]+ 282.10327 168.5
[M]- 282.10437 168.5
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.