CID 165664843

4-{3-oxospiro[3.3]heptan-1-yl}benzoicacid

Structural Information

Molecular Formula
C14H14O3
SMILES
C1CC2(C1)C(CC2=O)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C14H14O3/c15-12-8-11(14(12)6-1-7-14)9-2-4-10(5-3-9)13(16)17/h2-5,11H,1,6-8H2,(H,16,17)
InChIKey
PCGQBBXUFOQTND-UHFFFAOYSA-N
Compound name
4-(3-oxospiro[3.3]heptan-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.0943 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.10158 142.5
[M+Na]+ 253.08352 147.1
[M-H]- 229.08702 149.4
[M+NH4]+ 248.12812 148.6
[M+K]+ 269.05746 150.1
[M+H-H2O]+ 213.09156 128.1
[M+HCOO]- 275.09250 159.2
[M+CH3COO]- 289.10815 199.4
[M+Na-2H]- 251.06897 145.9
[M]+ 230.09375 157.0
[M]- 230.09485 157.0
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.