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

5
Patents

232.0848 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.09208 155.1
[M+Na]+ 255.07402 162.8
[M-H]- 231.07752 156.8
[M+NH4]+ 250.11862 170.0
[M+K]+ 271.04796 159.9
[M+H-H2O]+ 215.08206 142.1
[M+HCOO]- 277.08300 173.6
[M+CH3COO]- 291.09865 201.9
[M+Na-2H]- 253.05947 157.7
[M]+ 232.08425 150.1
[M]- 232.08535 150.1
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

patents stripe