CID 5001395

2-amino-3-chloro-3-phenylpropanoic acid

Structural Information

Molecular Formula
C9H10ClNO2
SMILES
C1=CC=C(C=C1)C(C(C(=O)O)N)Cl
InChI
InChI=1S/C9H10ClNO2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,11H2,(H,12,13)
InChIKey
OJVPYIWDIVFKHJ-UHFFFAOYSA-N
Compound name
2-amino-3-chloro-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

252
Patents

199.04001 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.047286 140.6
[M+Na]+ 222.029228 147.0
[M-H]- 198.032734 142.3
[M+NH4]+ 217.073833 159.1
[M+K]+ 238.003168 143.6
[M+H-H2O]+ 182.037270 135.9
[M+HCOO]- 244.038211 157.3
[M+CH3COO]- 258.053861 182.6
[M+Na-2H]- 220.014676 143.4
[M]+ 199.03946142 139.3
[M]- 199.04055858 139.3
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