CID 65009328

2-(4-methoxyphenyl)spiro[3.3]heptane-2-carboxylic acid

Structural Information

Molecular Formula
C15H18O3
SMILES
COC1=CC=C(C=C1)C2(CC3(C2)CCC3)C(=O)O
InChI
InChI=1S/C15H18O3/c1-18-12-5-3-11(4-6-12)15(13(16)17)9-14(10-15)7-2-8-14/h3-6H,2,7-10H2,1H3,(H,16,17)
InChIKey
KQPOLNFFGRIHPE-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)spiro[3.3]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.1256 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13288 151.1
[M+Na]+ 269.11482 155.3
[M-H]- 245.11832 158.0
[M+NH4]+ 264.15942 158.4
[M+K]+ 285.08876 158.4
[M+H-H2O]+ 229.12286 137.7
[M+HCOO]- 291.12380 167.4
[M+CH3COO]- 305.13945 201.4
[M+Na-2H]- 267.10027 155.4
[M]+ 246.12505 166.6
[M]- 246.12615 166.6
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.