CID 12580047

3-(phenylformamido)butanoic acid

Structural Information

Molecular Formula
C11H13NO3
SMILES
CC(CC(=O)O)NC(=O)C1=CC=CC=C1
InChI
InChI=1S/C11H13NO3/c1-8(7-10(13)14)12-11(15)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)
InChIKey
UKRUGGNUDYQEGF-UHFFFAOYSA-N
Compound name
3-benzamidobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

207.08954 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.096816 145.9
[M+Na]+ 230.078758 150.9
[M-H]- 206.082264 147.9
[M+NH4]+ 225.123363 163.3
[M+K]+ 246.052698 149.4
[M+H-H2O]+ 190.086800 139.6
[M+HCOO]- 252.087741 167.4
[M+CH3COO]- 266.103391 186.0
[M+Na-2H]- 228.064206 149.1
[M]+ 207.08899142 144.8
[M]- 207.09008858 144.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe