CID 155820271

2567498-78-4

Structural Information

Molecular Formula
C13H16F2O2
SMILES
CC(C12CC(C1)(C2)C34CC(C3)(C4)C(=O)O)(F)F
InChI
InChI=1S/C13H16F2O2/c1-9(14,15)11-5-13(6-11,7-11)12-2-10(3-12,4-12)8(16)17/h2-7H2,1H3,(H,16,17)
InChIKey
SYLZQNLSDUQOET-UHFFFAOYSA-N
Compound name
3-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]bicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.11183 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.11911 228.0
[M+Na]+ 265.10105 228.7
[M-H]- 241.10455 230.9
[M+NH4]+ 260.14565 224.6
[M+K]+ 281.07499 231.0
[M+H-H2O]+ 225.10909 218.0
[M+HCOO]- 287.11003 227.5
[M+CH3COO]- 301.12568 261.2
[M+Na-2H]- 263.08650 222.0
[M]+ 242.11128 246.0
[M]- 242.11238 246.0
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.