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

5
References

252
Patents

164.08372 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.09100 128.3
[M+Na]+ 187.07294 134.7
[M-H]- 163.07644 132.4
[M+NH4]+ 182.11754 149.0
[M+K]+ 203.04688 137.4
[M+H-H2O]+ 147.08098 124.8
[M+HCOO]- 209.08192 149.9
[M+CH3COO]- 223.09757 178.5
[M+Na-2H]- 185.05839 134.6
[M]+ 164.08317 125.8
[M]- 164.08427 125.8
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.