CID 17525403

3-(4-chlorophenyl)-3-acetamidopropanoic acid

Structural Information

Molecular Formula
C11H12ClNO3
SMILES
CC(=O)NC(CC(=O)O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C11H12ClNO3/c1-7(14)13-10(6-11(15)16)8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
InChIKey
MHJFYCQGHIHUSB-UHFFFAOYSA-N
Compound name
3-acetamido-3-(4-chlorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

241.05057 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.05785 150.5
[M+Na]+ 264.03979 157.3
[M-H]- 240.04329 152.8
[M+NH4]+ 259.08439 167.8
[M+K]+ 280.01373 153.8
[M+H-H2O]+ 224.04783 145.5
[M+HCOO]- 286.04877 167.6
[M+CH3COO]- 300.06442 191.0
[M+Na-2H]- 262.02524 152.7
[M]+ 241.05002 152.0
[M]- 241.05112 152.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe