CID 4685477

5-amino-3-(4-chlorophenyl)-5-oxopentanoic acid

Structural Information

Molecular Formula
C11H12ClNO3
SMILES
C1=CC(=CC=C1C(CC(=O)N)CC(=O)O)Cl
InChI
InChI=1S/C11H12ClNO3/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H2,13,14)(H,15,16)
InChIKey
NLCJVRPOYTZTMS-UHFFFAOYSA-N
Compound name
5-amino-3-(4-chlorophenyl)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

241.05057 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.05785 150.9
[M+Na]+ 264.03979 157.5
[M-H]- 240.04329 152.6
[M+NH4]+ 259.08439 167.8
[M+K]+ 280.01373 153.7
[M+H-H2O]+ 224.04783 145.9
[M+HCOO]- 286.04877 167.3
[M+CH3COO]- 300.06442 191.1
[M+Na-2H]- 262.02524 152.0
[M]+ 241.05002 151.4
[M]- 241.05112 151.4
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