CID 165664843

2742656-48-8

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	231.101576	142.5
[M+Na]+	253.083518	147.1
[M-H]-	229.087024	149.4
[M+NH4]+	248.128123	148.6
[M+K]+	269.057458	150.1
[M+H-H2O]+	213.091560	128.1
[M+HCOO]-	275.092501	159.2
[M+CH3COO]-	289.108151	199.4
[M+Na-2H]-	251.068966	145.9
[M]+	230.09375142	157.0
[M]-	230.09484858	157.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.