CID 3699961

2-chloro-6-fluoro-3-methoxybenzoic acid

Structural Information

Molecular Formula
C8H6ClFO3
SMILES
COC1=C(C(=C(C=C1)F)C(=O)O)Cl
InChI
InChI=1S/C8H6ClFO3/c1-13-5-3-2-4(10)6(7(5)9)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
UXTMPKFTDKMFOF-UHFFFAOYSA-N
Compound name
2-chloro-6-fluoro-3-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

203.99895 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.00623 133.5
[M+Na]+ 226.98817 144.4
[M-H]- 202.99167 135.5
[M+NH4]+ 222.03277 153.4
[M+K]+ 242.96211 141.0
[M+H-H2O]+ 186.99621 128.7
[M+HCOO]- 248.99715 151.3
[M+CH3COO]- 263.01280 181.8
[M+Na-2H]- 224.97362 137.7
[M]+ 203.99840 136.3
[M]- 203.99950 136.3
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