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]+ 219.101576 138.8
[M+Na]+ 241.083518 143.1
[M-H]- 217.087024 146.5
[M+NH4]+ 236.128123 145.9
[M+K]+ 257.057458 147.7
[M+H-H2O]+ 201.091560 125.7
[M+HCOO]- 263.092501 155.2
[M+CH3COO]- 277.108151 195.2
[M+Na-2H]- 239.068966 145.9
[M]+ 218.09375142 154.0
[M]- 218.09484858 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.