CID 80297

Alpha-thujaplicin

Structural Information

Molecular Formula
C10H12O2
SMILES
CC(C)C1=C(C(=O)C=CC=C1)O
InChI
InChI=1S/C10H12O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-7H,1-2H3,(H,11,12)
InChIKey
TUFYVOCKVJOUIR-UHFFFAOYSA-N
Compound name
2-hydroxy-3-propan-2-ylcyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

19311
Patents

164.08372 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.09100 127.4
[M+Na]+ 187.07294 133.7
[M-H]- 163.07644 131.5
[M+NH4]+ 182.11754 146.5
[M+K]+ 203.04688 136.9
[M+H-H2O]+ 147.08098 123.6
[M+HCOO]- 209.08192 149.1
[M+CH3COO]- 223.09757 180.0
[M+Na-2H]- 185.05839 132.1
[M]+ 164.08317 125.0
[M]- 164.08427 125.0
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.