CID 53425095

3,3-difluorocyclobutane-1,1-dicarboxylic acid

Structural Information

Molecular Formula
C6H6F2O4
SMILES
C1C(CC1(F)F)(C(=O)O)C(=O)O
InChI
InChI=1S/C6H6F2O4/c7-6(8)1-5(2-6,3(9)10)4(11)12/h1-2H2,(H,9,10)(H,11,12)
InChIKey
ZXXVJKROBCCHGL-UHFFFAOYSA-N
Compound name
3,3-difluorocyclobutane-1,1-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

180.02342 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.03070 135.5
[M+Na]+ 203.01264 142.5
[M-H]- 179.01614 134.6
[M+NH4]+ 198.05724 151.1
[M+K]+ 218.98658 144.4
[M+H-H2O]+ 163.02068 127.0
[M+HCOO]- 225.02162 151.6
[M+CH3COO]- 239.03727 177.5
[M+Na-2H]- 200.99809 139.0
[M]+ 180.02287 140.6
[M]- 180.02397 140.6
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