CID 167723913

2,6-difluoro-3-(methoxycarbonyl)benzoic acid

Structural Information

Molecular Formula
C9H6F2O4
SMILES
COC(=O)C1=C(C(=C(C=C1)F)C(=O)O)F
InChI
InChI=1S/C9H6F2O4/c1-15-9(14)4-2-3-5(10)6(7(4)11)8(12)13/h2-3H,1H3,(H,12,13)
InChIKey
LVPLRJOEZYNYOU-UHFFFAOYSA-N
Compound name
2,6-difluoro-3-methoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.02342 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.03070 137.6
[M+Na]+ 239.01264 147.4
[M-H]- 215.01614 138.3
[M+NH4]+ 234.05724 155.8
[M+K]+ 254.98658 145.7
[M+H-H2O]+ 199.02068 130.7
[M+HCOO]- 261.02162 157.9
[M+CH3COO]- 275.03727 185.3
[M+Na-2H]- 236.99809 139.8
[M]+ 216.02287 137.5
[M]- 216.02397 137.5
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

No patent data available for this compound.