CID 29078099

4068-62-6

Structural Information

Molecular Formula
C7H4ClFO3
SMILES
C1=C(C=C(C(=C1C(=O)O)O)Cl)F
InChI
InChI=1S/C7H4ClFO3/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2,10H,(H,11,12)
InChIKey
TUGUWXUGRHXDIW-UHFFFAOYSA-N
Compound name
3-chloro-5-fluoro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

189.9833 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.99058 129.4
[M+Na]+ 212.97252 140.4
[M-H]- 188.97602 130.2
[M+NH4]+ 208.01712 149.1
[M+K]+ 228.94646 136.3
[M+H-H2O]+ 172.98056 125.2
[M+HCOO]- 234.98150 146.0
[M+CH3COO]- 248.99715 176.3
[M+Na-2H]- 210.95797 133.6
[M]+ 189.98275 130.0
[M]- 189.98385 130.0
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