CID 154577292

Rac-(2r,3s,5s)-1,1-difluoro-2-(methoxycarbonyl)spiro[2.3]hexane-5-carboxylic acid

Structural Information

Molecular Formula
C9H10F2O4
SMILES
COC(=O)[C@H]1C2(C1(F)F)CC(C2)C(=O)O
InChI
InChI=1S/C9H10F2O4/c1-15-7(14)5-8(9(5,10)11)2-4(3-8)6(12)13/h4-5H,2-3H2,1H3,(H,12,13)/t4?,5-,8?/m0/s1
InChIKey
BHFMPNRBPWSNCU-OBTXSVHCSA-N
Compound name
(1R)-2,2-difluoro-1-methoxycarbonylspiro[2.3]hexane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.05472 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.06200 143.4
[M+Na]+ 243.04394 152.4
[M-H]- 219.04744 147.0
[M+NH4]+ 238.08854 154.5
[M+K]+ 259.01788 153.8
[M+H-H2O]+ 203.05198 134.8
[M+HCOO]- 265.05292 159.5
[M+CH3COO]- 279.06857 191.1
[M+Na-2H]- 241.02939 146.6
[M]+ 220.05417 153.6
[M]- 220.05527 153.6
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

No patent data available for this compound.