CID 3009061

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

Structural Information

Molecular Formula
C12H16N2O3S
SMILES
COC1=CC=C(C=C1)NC(=S)NCCC(=O)OC
InChI
InChI=1S/C12H16N2O3S/c1-16-10-5-3-9(4-6-10)14-12(18)13-8-7-11(15)17-2/h3-6H,7-8H2,1-2H3,(H2,13,14,18)
InChIKey
DOPXPATWPIPRFA-UHFFFAOYSA-N
Compound name
methyl 3-[(4-methoxyphenyl)carbamothioylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.08817 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09545 160.6
[M+Na]+ 291.07739 165.7
[M-H]- 267.08089 163.8
[M+NH4]+ 286.12199 176.8
[M+K]+ 307.05133 163.1
[M+H-H2O]+ 251.08543 153.1
[M+HCOO]- 313.08637 179.6
[M+CH3COO]- 327.10202 199.3
[M+Na-2H]- 289.06284 162.0
[M]+ 268.08762 163.8
[M]- 268.08872 163.8
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.