CID 19810894

4068-74-0

Structural Information

Molecular Formula
C8H6ClFO3
SMILES
COC(=O)C1=C(C(=CC(=C1)F)Cl)O
InChI
InChI=1S/C8H6ClFO3/c1-13-8(12)5-2-4(10)3-6(9)7(5)11/h2-3,11H,1H3
InChIKey
OIOHWYHUDLNJTA-UHFFFAOYSA-N
Compound name
methyl 3-chloro-5-fluoro-2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

203.99895 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.006226 133.7
[M+Na]+ 226.988168 144.8
[M-H]- 202.991674 135.8
[M+NH4]+ 222.032773 153.7
[M+K]+ 242.962108 141.3
[M+H-H2O]+ 186.996210 129.0
[M+HCOO]- 248.997151 151.5
[M+CH3COO]- 263.012801 181.1
[M+Na-2H]- 224.973616 137.9
[M]+ 203.99840142 136.4
[M]- 203.99949858 136.4
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