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

231
Patents

173.98839 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.99567 126.7
[M+Na]+ 196.97761 137.2
[M-H]- 172.98111 128.5
[M+NH4]+ 192.02221 147.5
[M+K]+ 212.95155 133.4
[M+H-H2O]+ 156.98565 122.1
[M+HCOO]- 218.98659 144.6
[M+CH3COO]- 233.00224 175.5
[M+Na-2H]- 194.96306 132.0
[M]+ 173.98784 127.2
[M]- 173.98894 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