CID 2813849

4-[(2-cyanophenyl)carbamoyl]butanoic acid

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₃

SMILES

C1=CC=C(C(=C1)C#N)NC(=O)CCCC(=O)O

InChI

InChI=1S/C12H12N2O3/c13-8-9-4-1-2-5-10(9)14-11(15)6-3-7-12(16)17/h1-2,4-5H,3,6-7H2,(H,14,15)(H,16,17)

InChIKey

LOZXDWGSQRJCPC-UHFFFAOYSA-N

Compound name

5-(2-cyanoanilino)-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 232.0848 Da
Monoisotopic Mass: 0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	233.092076	155.1
[M+Na]+	255.074018	162.8
[M-H]-	231.077524	156.8
[M+NH4]+	250.118623	170.0
[M+K]+	271.047958	159.9
[M+H-H2O]+	215.082060	142.1
[M+HCOO]-	277.083001	173.6
[M+CH3COO]-	291.098651	201.9
[M+Na-2H]-	253.059466	157.7
[M]+	232.08425142	150.1
[M]-	232.08534858	150.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe