CID 27407097

3-[(2-cyanoethyl)(phenyl)carbamoyl]propanoic acid

Structural Information

Molecular Formula
C13H14N2O3
SMILES
C1=CC=C(C=C1)N(CCC#N)C(=O)CCC(=O)O
InChI
InChI=1S/C13H14N2O3/c14-9-4-10-15(11-5-2-1-3-6-11)12(16)7-8-13(17)18/h1-3,5-6H,4,7-8,10H2,(H,17,18)
InChIKey
KSYBBYZYJNDEEO-UHFFFAOYSA-N
Compound name
4-[N-(2-cyanoethyl)anilino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.10045 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10773 158.5
[M+Na]+ 269.08967 167.4
[M+NH4]+ 264.13427 161.2
[M+K]+ 285.06361 159.6
[M-H]- 245.09317 151.8
[M+Na-2H]- 267.07512 160.3
[M]+ 246.09990 156.7
[M]- 246.10100 156.7
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.