CID 68261544

3,5-difluoro-4-(methoxycarbonyl)benzoic acid

Structural Information

Molecular Formula
C9H6F2O4
SMILES
COC(=O)C1=C(C=C(C=C1F)C(=O)O)F
InChI
InChI=1S/C9H6F2O4/c1-15-9(14)7-5(10)2-4(8(12)13)3-6(7)11/h2-3H,1H3,(H,12,13)
InChIKey
HHBQELVTGOHHRR-UHFFFAOYSA-N
Compound name
3,5-difluoro-4-methoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

216.02342 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.030696 137.6
[M+Na]+ 239.012638 147.4
[M-H]- 215.016144 138.3
[M+NH4]+ 234.057243 155.8
[M+K]+ 254.986578 145.7
[M+H-H2O]+ 199.020680 130.7
[M+HCOO]- 261.021621 157.9
[M+CH3COO]- 275.037271 185.3
[M+Na-2H]- 236.998086 139.8
[M]+ 216.02287142 137.5
[M]- 216.02396858 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

patents stripe