CID 344176

3-amino-3-(4-chlorophenyl)propanoic acid

Structural Information

Molecular Formula
C9H10ClNO2
SMILES
C1=CC(=CC=C1C(CC(=O)O)N)Cl
InChI
InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChIKey
BXGDBHAMTMMNTO-UHFFFAOYSA-N
Compound name
3-amino-3-(4-chlorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

5
References

760
Patents

199.04001 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.047286 140.3
[M+Na]+ 222.029228 147.8
[M-H]- 198.032734 142.2
[M+NH4]+ 217.073833 159.1
[M+K]+ 238.003168 144.0
[M+H-H2O]+ 182.037270 135.7
[M+HCOO]- 244.038211 157.9
[M+CH3COO]- 258.053861 182.8
[M+Na-2H]- 220.014676 143.5
[M]+ 199.03946142 139.9
[M]- 199.04055858 139.9
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