CID 3009060

Isopropyl 3-(phenylcarbamothioylamino)propanoate

Structural Information

Molecular Formula
C13H18N2O2S
SMILES
CC(C)OC(=O)CCNC(=S)NC1=CC=CC=C1
InChI
InChI=1S/C13H18N2O2S/c1-10(2)17-12(16)8-9-14-13(18)15-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H2,14,15,18)
InChIKey
UGHWXQLCTSQLRE-UHFFFAOYSA-N
Compound name
propan-2-yl 3-(phenylcarbamothioylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.1089 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.11618 162.8
[M+Na]+ 289.09812 166.4
[M-H]- 265.10162 165.6
[M+NH4]+ 284.14272 178.7
[M+K]+ 305.07206 163.6
[M+H-H2O]+ 249.10616 155.2
[M+HCOO]- 311.10710 180.2
[M+CH3COO]- 325.12275 199.8
[M+Na-2H]- 287.08357 163.1
[M]+ 266.10835 163.9
[M]- 266.10945 163.9
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.