CID 643385

3,6-difluorophthalic acid

Structural Information

Molecular Formula
C8H4F2O4
SMILES
C1=CC(=C(C(=C1F)C(=O)O)C(=O)O)F
InChI
InChI=1S/C8H4F2O4/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12/h1-2H,(H,11,12)(H,13,14)
InChIKey
VFLMWMTWWZGXGA-UHFFFAOYSA-N
Compound name
3,6-difluorophthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

202.00777 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.01505 133.5
[M+Na]+ 224.99699 143.2
[M-H]- 201.00049 132.8
[M+NH4]+ 220.04159 151.4
[M+K]+ 240.97093 140.8
[M+H-H2O]+ 185.00503 126.9
[M+HCOO]- 247.00597 152.5
[M+CH3COO]- 261.02162 180.5
[M+Na-2H]- 222.98244 135.6
[M]+ 202.00722 131.2
[M]- 202.00832 131.2
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