CID 95676

3-(2-chlorophenyl)propanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

458
Patents

184.02911 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.036386 134.8
[M+Na]+ 207.018328 143.5
[M-H]- 183.021834 137.2
[M+NH4]+ 202.062933 155.0
[M+K]+ 222.992268 139.6
[M+H-H2O]+ 167.026370 130.5
[M+HCOO]- 229.027311 153.0
[M+CH3COO]- 243.042961 177.6
[M+Na-2H]- 205.003776 140.2
[M]+ 184.02856142 136.8
[M]- 184.02965858 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