CID 433619

3-methyl-2-(phenylformamido)pentanoic acid

Structural Information

Molecular Formula
C13H17NO3
SMILES
CCC(C)C(C(=O)O)NC(=O)C1=CC=CC=C1
InChI
InChI=1S/C13H17NO3/c1-3-9(2)11(13(16)17)14-12(15)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
KCQBCDKSKWGCEK-UHFFFAOYSA-N
Compound name
2-benzamido-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

235.12085 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12813 155.3
[M+Na]+ 258.11007 159.1
[M-H]- 234.11357 156.9
[M+NH4]+ 253.15467 171.5
[M+K]+ 274.08401 157.7
[M+H-H2O]+ 218.11811 148.7
[M+HCOO]- 280.11905 175.1
[M+CH3COO]- 294.13470 193.0
[M+Na-2H]- 256.09552 156.1
[M]+ 235.12030 154.2
[M]- 235.12140 154.2
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