CID 177164

3-(3-chlorophenyl)propanoic acid

Structural Information

Molecular Formula
C9H9ClO2
SMILES
C1=CC(=CC(=C1)Cl)CCC(=O)O
InChI
InChI=1S/C9H9ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)
InChIKey
CLTDVBQNUHHYCA-UHFFFAOYSA-N
Compound name
3-(3-chlorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

374
Patents

184.02911 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.03639 134.8
[M+Na]+ 207.01833 143.5
[M-H]- 183.02183 137.2
[M+NH4]+ 202.06293 155.0
[M+K]+ 222.99227 139.6
[M+H-H2O]+ 167.02637 130.5
[M+HCOO]- 229.02731 153.0
[M+CH3COO]- 243.04296 177.6
[M+Na-2H]- 205.00378 140.2
[M]+ 184.02856 136.8
[M]- 184.02966 136.8
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