CID 72605

Beta-thujaplicinol

Structural Information

Molecular Formula
C10H12O3
SMILES
CC(C)C1=CC(=O)C(=C(C=C1)O)O
InChI
InChI=1S/C10H12O3/c1-6(2)7-3-4-8(11)10(13)9(12)5-7/h3-6H,1-2H3,(H2,11,12,13)
InChIKey
HVGNSPLLPQWYGC-UHFFFAOYSA-N
Compound name
2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

61
Patents

180.07864 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 130.7
[M+Na]+ 203.06786 137.4
[M-H]- 179.07136 133.8
[M+NH4]+ 198.11246 148.8
[M+K]+ 219.04180 140.6
[M+H-H2O]+ 163.07590 127.0
[M+HCOO]- 225.07684 151.1
[M+CH3COO]- 239.09249 180.7
[M+Na-2H]- 201.05331 134.2
[M]+ 180.07809 128.3
[M]- 180.07919 128.3
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