CID 5275543

Chembl3409092

Structural Information

Molecular Formula
C14H14O3
SMILES
CC1COC2=C(C(=O)OC3=C(C=CC1=C32)C)C
InChI
InChI=1S/C14H14O3/c1-7-4-5-10-8(2)6-16-13-9(3)14(15)17-12(7)11(10)13/h4-5,8H,6H2,1-3H3
InChIKey
XDQBVBQWEZQCBG-UHFFFAOYSA-N
Compound name
4,8,12-trimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

230.0943 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.10158 148.1
[M+Na]+ 253.08352 159.1
[M-H]- 229.08702 155.2
[M+NH4]+ 248.12812 166.9
[M+K]+ 269.05746 158.3
[M+H-H2O]+ 213.09156 141.9
[M+HCOO]- 275.09250 166.7
[M+CH3COO]- 289.10815 162.3
[M+Na-2H]- 251.06897 156.4
[M]+ 230.09375 153.1
[M]- 230.09485 153.1
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.