CID 4994387

2-[(4-chlorophenyl)formamido]-4-methylpentanoic acid

Structural Information

Molecular Formula
C13H16ClNO3
SMILES
CC(C)CC(C(=O)O)NC(=O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C13H16ClNO3/c1-8(2)7-11(13(17)18)15-12(16)9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKey
GBFHNWPMWRSODC-UHFFFAOYSA-N
Compound name
2-[(4-chlorobenzoyl)amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

269.08188 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.08916 159.5
[M+Na]+ 292.07110 165.1
[M-H]- 268.07460 161.5
[M+NH4]+ 287.11570 175.6
[M+K]+ 308.04504 161.8
[M+H-H2O]+ 252.07914 154.3
[M+HCOO]- 314.08008 175.0
[M+CH3COO]- 328.09573 197.9
[M+Na-2H]- 290.05655 159.4
[M]+ 269.08133 161.2
[M]- 269.08243 161.2
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

No patent data available for this compound.