CID 145874591

Rac-(1r,2s,4r)-6,6-difluorobicyclo[2.2.1]heptane-2-carboxylic acid

Structural Information

Molecular Formula
C8H10F2O2
SMILES
C1[C@H]2C[C@@H]([C@@H]1C(=O)O)C(C2)(F)F
InChI
InChI=1S/C8H10F2O2/c9-8(10)3-4-1-5(7(11)12)6(8)2-4/h4-6H,1-3H2,(H,11,12)/t4-,5+,6-/m0/s1
InChIKey
HLWPDRAUGAAWBR-JKUQZMGJSA-N
Compound name
(1S,2R,4S)-6,6-difluorobicyclo[2.2.1]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.06488 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.07216 134.9
[M+Na]+ 199.05410 143.7
[M-H]- 175.05760 134.3
[M+NH4]+ 194.09870 161.6
[M+K]+ 215.02804 141.1
[M+H-H2O]+ 159.06214 130.6
[M+HCOO]- 221.06308 152.5
[M+CH3COO]- 235.07873 177.2
[M+Na-2H]- 197.03955 137.1
[M]+ 176.06433 130.8
[M]- 176.06543 130.8
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.