CID 98109

Dl-phenylalanine, n-(chloroacetyl)-

Structural Information

Molecular Formula
C11H12ClNO3
SMILES
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CCl
InChI
InChI=1S/C11H12ClNO3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)
InChIKey
FUHGSOAURCZWCC-UHFFFAOYSA-N
Compound name
2-[(2-chloroacetyl)amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
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 151.1
[M+Na]+ 264.03979 156.9
[M-H]- 240.04329 153.0
[M+NH4]+ 259.08439 168.1
[M+K]+ 280.01373 153.4
[M+H-H2O]+ 224.04783 145.8
[M+HCOO]- 286.04877 168.2
[M+CH3COO]- 300.06442 189.7
[M+Na-2H]- 262.02524 153.9
[M]+ 241.05002 152.2
[M]- 241.05112 152.2
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

No patent data available for this compound.