CID 72620

Thujic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

CC1(C=CC=C(C=C1)C(=O)O)C

InChI

InChI=1S/C10H12O2/c1-10(2)6-3-4-8(5-7-10)9(11)12/h3-7H,1-2H3,(H,11,12)

InChIKey

JHHXPQAUADQJBQ-UHFFFAOYSA-N

Compound name

5,5-dimethylcyclohepta-1,3,6-triene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 136
Patents: 164.08372 Da
Monoisotopic Mass: 2.8
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]+	165.09100	128.5
[M+Na]+	187.07294	138.9
[M+NH4]+	182.11754	137.2
[M+K]+	203.04688	133.7
[M-H]-	163.07644	129.7
[M+Na-2H]-	185.05839	136.5
[M]+	164.08317	130.5
[M]-	164.08427	130.5

Literature stripe

literature stripe

Patent stripe

patents stripe