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]+ 247.107726 159.5
[M+Na]+ 269.089668 166.1
[M-H]- 245.093174 161.9
[M+NH4]+ 264.134273 174.0
[M+K]+ 285.063608 164.0
[M+H-H2O]+ 229.097710 145.8
[M+HCOO]- 291.098651 178.1
[M+CH3COO]- 305.114301 206.5
[M+Na-2H]- 267.075116 161.5
[M]+ 246.09990142 155.5
[M]- 246.10099858 155.5
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.