CID 5275923

5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one

Structural Information

Molecular Formula
C15H18O3
SMILES
CC1=CC(=O)C(=C(C2=C1CC(CC2)C(=C)C)O)O
InChI
InChI=1S/C15H18O3/c1-8(2)10-4-5-11-12(7-10)9(3)6-13(16)15(18)14(11)17/h6,10H,1,4-5,7H2,2-3H3,(H2,16,17,18)
InChIKey
XZCVMNQLRNHDOD-UHFFFAOYSA-N
Compound name
5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

64
Patents

246.1256 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13288 150.1
[M+Na]+ 269.11482 156.5
[M-H]- 245.11832 153.7
[M+NH4]+ 264.15942 167.0
[M+K]+ 285.08876 157.6
[M+H-H2O]+ 229.12286 146.6
[M+HCOO]- 291.12380 166.3
[M+CH3COO]- 305.13945 194.9
[M+Na-2H]- 267.10027 151.1
[M]+ 246.12505 145.8
[M]- 246.12615 145.8
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