CID 16768888

2-(3,4-dichlorophenyl)-4-fluorobenzoic acid

Structural Information

Molecular Formula
C13H7Cl2FO2
SMILES
C1=CC(=C(C=C1C2=C(C=CC(=C2)F)C(=O)O)Cl)Cl
InChI
InChI=1S/C13H7Cl2FO2/c14-11-4-1-7(5-12(11)15)10-6-8(16)2-3-9(10)13(17)18/h1-6H,(H,17,18)
InChIKey
BHRKWBJOCFPXBN-UHFFFAOYSA-N
Compound name
2-(3,4-dichlorophenyl)-4-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

283.9807 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.98798 153.0
[M+Na]+ 306.96992 164.5
[M-H]- 282.97342 157.4
[M+NH4]+ 302.01452 170.0
[M+K]+ 322.94386 157.6
[M+H-H2O]+ 266.97796 147.5
[M+HCOO]- 328.97890 165.3
[M+CH3COO]- 342.99455 196.1
[M+Na-2H]- 304.95537 155.6
[M]+ 283.98015 155.6
[M]- 283.98125 155.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe