CID 53843921

2-phenylspiro[3.3]heptane-2-carboxylic acid

Structural Information

Molecular Formula
C14H16O2
SMILES
C1CC2(C1)CC(C2)(C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C14H16O2/c15-12(16)14(11-5-2-1-3-6-11)9-13(10-14)7-4-8-13/h1-3,5-6H,4,7-10H2,(H,15,16)
InChIKey
GLAOKQHKICBDBX-UHFFFAOYSA-N
Compound name
2-phenylspiro[3.3]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

216.11504 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.12232 144.5
[M+Na]+ 239.10426 148.7
[M-H]- 215.10776 151.4
[M+NH4]+ 234.14886 152.8
[M+K]+ 255.07820 151.3
[M+H-H2O]+ 199.11230 131.2
[M+HCOO]- 261.11324 161.1
[M+CH3COO]- 275.12889 196.0
[M+Na-2H]- 237.08971 149.8
[M]+ 216.11449 158.1
[M]- 216.11559 158.1
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

patents stripe