CID 155819652

6-(benzyloxy)-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid

Structural Information

Molecular Formula
C16H17F3O3
SMILES
C1C(CC12CC(C2)(C(F)(F)F)OCC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C16H17F3O3/c17-16(18,19)15(22-8-11-4-2-1-3-5-11)9-14(10-15)6-12(7-14)13(20)21/h1-5,12H,6-10H2,(H,20,21)
InChIKey
WVEQZFNWJNMMQS-UHFFFAOYSA-N
Compound name
2-phenylmethoxy-2-(trifluoromethyl)spiro[3.3]heptane-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.11298 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.12026 168.5
[M+Na]+ 337.10220 172.8
[M-H]- 313.10570 171.7
[M+NH4]+ 332.14680 173.2
[M+K]+ 353.07614 174.9
[M+H-H2O]+ 297.11024 152.9
[M+HCOO]- 359.11118 180.1
[M+CH3COO]- 373.12683 210.9
[M+Na-2H]- 335.08765 170.9
[M]+ 314.11243 180.6
[M]- 314.11353 180.6
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.