CID 13777789

107496-54-8

Structural Information

Molecular Formula
C5H6F2O2
SMILES
C1C(CC1(F)F)C(=O)O
InChI
InChI=1S/C5H6F2O2/c6-5(7)1-3(2-5)4(8)9/h3H,1-2H2,(H,8,9)
InChIKey
PLRCVBKYFLWAAT-UHFFFAOYSA-N
Compound name
3,3-difluorocyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1512
Patents

136.03358 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.04086 123.2
[M+Na]+ 159.02280 130.5
[M-H]- 135.02630 123.5
[M+NH4]+ 154.06740 139.7
[M+K]+ 174.99674 132.5
[M+H-H2O]+ 119.03084 113.6
[M+HCOO]- 181.03178 141.6
[M+CH3COO]- 195.04743 173.2
[M+Na-2H]- 157.00825 127.9
[M]+ 136.03303 127.8
[M]- 136.03413 127.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe