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
2
Annotation Hits

5
References

254
Patents

164.08372 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.090996 128.3
[M+Na]+ 187.072938 134.7
[M-H]- 163.076444 132.4
[M+NH4]+ 182.117543 149.0
[M+K]+ 203.046878 137.4
[M+H-H2O]+ 147.080980 124.8
[M+HCOO]- 209.081921 149.9
[M+CH3COO]- 223.097571 178.5
[M+Na-2H]- 185.058386 134.6
[M]+ 164.08317142 125.8
[M]- 164.08426858 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

literature stripe

Patent stripe

patents stripe