CID 57513450

2-fluoro-5-(methoxycarbonyl)benzoic acid

Structural Information

Molecular Formula
C9H7FO4
SMILES
COC(=O)C1=CC(=C(C=C1)F)C(=O)O
InChI
InChI=1S/C9H7FO4/c1-14-9(13)5-2-3-7(10)6(4-5)8(11)12/h2-4H,1H3,(H,11,12)
InChIKey
PFHCAUHEORIQJM-UHFFFAOYSA-N
Compound name
2-fluoro-5-methoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

198.03284 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.04012 135.8
[M+Na]+ 221.02206 144.6
[M-H]- 197.02556 137.5
[M+NH4]+ 216.06666 154.5
[M+K]+ 236.99600 143.4
[M+H-H2O]+ 181.03010 129.6
[M+HCOO]- 243.03104 157.1
[M+CH3COO]- 257.04669 181.2
[M+Na-2H]- 219.00751 139.2
[M]+ 198.03229 136.5
[M]- 198.03339 136.5
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