CID 121000010

142144-42-1

Structural Information

Molecular Formula
C6H6F2O4
SMILES
COC(=O)[C@@H]1[C@H](C1(F)F)C(=O)O
InChI
InChI=1S/C6H6F2O4/c1-12-5(11)3-2(4(9)10)6(3,7)8/h2-3H,1H3,(H,9,10)/t2-,3-/m0/s1
InChIKey
UIKKWRFOYJLALR-HRFVKAFMSA-N
Compound name
(1S,3S)-2,2-difluoro-3-methoxycarbonylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.02342 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.03070 128.0
[M+Na]+ 203.01264 139.2
[M-H]- 179.01614 129.8
[M+NH4]+ 198.05724 144.7
[M+K]+ 218.98658 137.7
[M+H-H2O]+ 163.02068 122.8
[M+HCOO]- 225.02162 147.5
[M+CH3COO]- 239.03727 181.1
[M+Na-2H]- 200.99809 131.9
[M]+ 180.02287 130.7
[M]- 180.02397 130.7
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.