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]+ 270.089156 159.5
[M+Na]+ 292.071098 165.1
[M-H]- 268.074604 161.5
[M+NH4]+ 287.115703 175.6
[M+K]+ 308.045038 161.8
[M+H-H2O]+ 252.079140 154.3
[M+HCOO]- 314.080081 175.0
[M+CH3COO]- 328.095731 197.9
[M+Na-2H]- 290.056546 159.4
[M]+ 269.08133142 161.2
[M]- 269.08242858 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.