CID 2740915

3-(2,4-dichlorophenyl)propanoic acid

Structural Information

Molecular Formula
C9H8Cl2O2
SMILES
C1=CC(=C(C=C1Cl)Cl)CCC(=O)O
InChI
InChI=1S/C9H8Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
InChIKey
HLNPVFSCAMKIOD-UHFFFAOYSA-N
Compound name
3-(2,4-dichlorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

208
Patents

217.99013 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.997406 139.3
[M+Na]+ 240.979348 149.3
[M-H]- 216.982854 141.5
[M+NH4]+ 236.023953 158.8
[M+K]+ 256.953288 144.0
[M+H-H2O]+ 200.987390 136.1
[M+HCOO]- 262.988331 152.5
[M+CH3COO]- 277.003981 183.6
[M+Na-2H]- 238.964796 143.4
[M]+ 217.98958142 142.8
[M]- 217.99067858 142.8
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