CID 11074079

(2s)-2-(3-chlorophenyl)propanoic acid

Structural Information

Molecular Formula
C9H9ClO2
SMILES
C[C@@H](C1=CC(=CC=C1)Cl)C(=O)O
InChI
InChI=1S/C9H9ClO2/c1-6(9(11)12)7-3-2-4-8(10)5-7/h2-6H,1H3,(H,11,12)/t6-/m0/s1
InChIKey
YRUBJDXEYFCYCX-LURJTMIESA-N
Compound name
(2S)-2-(3-chlorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

135
Patents

184.02911 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.03639 134.4
[M+Na]+ 207.01833 143.0
[M-H]- 183.02183 137.1
[M+NH4]+ 202.06293 154.6
[M+K]+ 222.99227 139.5
[M+H-H2O]+ 167.02637 130.3
[M+HCOO]- 229.02731 151.7
[M+CH3COO]- 243.04296 178.5
[M+Na-2H]- 205.00378 138.7
[M]+ 184.02856 135.9
[M]- 184.02966 135.9
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