CID 121207986

Lithium(1+) 6-phenyl-2-oxaspiro[3.3]heptane-6-carboxylate

Structural Information

Molecular Formula
C13H14O3
SMILES
C1C2(CC1(C3=CC=CC=C3)C(=O)O)COC2
InChI
InChI=1S/C13H14O3/c14-11(15)13(10-4-2-1-3-5-10)6-12(7-13)8-16-9-12/h1-5H,6-9H2,(H,14,15)
InChIKey
XKCLYIPJABZICA-UHFFFAOYSA-N
Compound name
6-phenyl-2-oxaspiro[3.3]heptane-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.0943 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 138.8
[M+Na]+ 241.08352 143.1
[M-H]- 217.08702 146.5
[M+NH4]+ 236.12812 145.9
[M+K]+ 257.05746 147.7
[M+H-H2O]+ 201.09156 125.7
[M+HCOO]- 263.09250 155.2
[M+CH3COO]- 277.10815 195.2
[M+Na-2H]- 239.06897 145.9
[M]+ 218.09375 154.0
[M]- 218.09485 154.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.