CID 2734840

3-chloro-5-fluorobenzoic acid

Structural Information

Molecular Formula
C7H4ClFO2
SMILES
C1=C(C=C(C=C1F)Cl)C(=O)O
InChI
InChI=1S/C7H4ClFO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
InChIKey
QFMRANWPGGSNHS-UHFFFAOYSA-N
Compound name
3-chloro-5-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

247
Patents

173.98839 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.995666 126.7
[M+Na]+ 196.977608 137.2
[M-H]- 172.981114 128.5
[M+NH4]+ 192.022213 147.5
[M+K]+ 212.951548 133.4
[M+H-H2O]+ 156.985650 122.1
[M+HCOO]- 218.986591 144.6
[M+CH3COO]- 233.002241 175.5
[M+Na-2H]- 194.963056 132.0
[M]+ 173.98784142 127.2
[M]- 173.98893858 127.2
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