CID 372426

Nsc647540

Structural Information

Molecular Formula

C₁₂H₁₀O₂

SMILES

C1C2C=CC1(C3=CC=CC=C23)C(=O)O

InChI

InChI=1S/C12H10O2/c13-11(14)12-6-5-8(7-12)9-3-1-2-4-10(9)12/h1-6,8H,7H2,(H,13,14)

InChIKey

MDCSRCMVAGQWEU-UHFFFAOYSA-N

Compound name

tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 186.06808 Da
Monoisotopic Mass: 2.0
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]+	187.075356	140.8
[M+Na]+	209.057298	150.4
[M-H]-	185.060804	144.3
[M+NH4]+	204.101903	168.1
[M+K]+	225.031238	146.5
[M+H-H2O]+	169.065340	137.1
[M+HCOO]-	231.066281	162.1
[M+CH3COO]-	245.081931	154.8
[M+Na-2H]-	207.042746	146.9
[M]+	186.06753142	141.8
[M]-	186.06862858	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.