CID 3009059

Ethyl 3-(phenylcarbamothioylamino)propanoate

Structural Information

Molecular Formula
C12H16N2O2S
SMILES
CCOC(=O)CCNC(=S)NC1=CC=CC=C1
InChI
InChI=1S/C12H16N2O2S/c1-2-16-11(15)8-9-13-12(17)14-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,13,14,17)
InChIKey
DKOXZELVYPXIEY-UHFFFAOYSA-N
Compound name
ethyl 3-(phenylcarbamothioylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.09325 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10053 157.7
[M+Na]+ 275.08247 162.1
[M-H]- 251.08597 160.6
[M+NH4]+ 270.12707 174.4
[M+K]+ 291.05641 159.0
[M+H-H2O]+ 235.09051 150.3
[M+HCOO]- 297.09145 176.6
[M+CH3COO]- 311.10710 195.9
[M+Na-2H]- 273.06792 159.6
[M]+ 252.09270 159.1
[M]- 252.09380 159.1
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.