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]+ 217.122316 144.5
[M+Na]+ 239.104258 148.7
[M-H]- 215.107764 151.4
[M+NH4]+ 234.148863 152.8
[M+K]+ 255.078198 151.3
[M+H-H2O]+ 199.112300 131.2
[M+HCOO]- 261.113241 161.1
[M+CH3COO]- 275.128891 196.0
[M+Na-2H]- 237.089706 149.8
[M]+ 216.11449142 158.1
[M]- 216.11558858 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