CID 24728920

3-fluoro-5-(methoxycarbonyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

198.03284 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.040116 135.8
[M+Na]+ 221.022058 144.6
[M-H]- 197.025564 137.5
[M+NH4]+ 216.066663 154.5
[M+K]+ 236.995998 143.4
[M+H-H2O]+ 181.030100 129.6
[M+HCOO]- 243.031041 157.1
[M+CH3COO]- 257.046691 181.2
[M+Na-2H]- 219.007506 139.2
[M]+ 198.03229142 136.5
[M]- 198.03338858 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