CID 361614

Nsc624799

Structural Information

Molecular Formula
C12H12O3
SMILES
C1CC2COC3=C2C(=C(C=C3)O)C(=O)C1
InChI
InChI=1S/C12H12O3/c13-8-3-1-2-7-6-15-10-5-4-9(14)12(8)11(7)10/h4-5,7,14H,1-3,6H2
InChIKey
ZVQWOUKRMWTTAE-UHFFFAOYSA-N
Compound name
7-hydroxy-3-oxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.07864 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.08592 139.9
[M+Na]+ 227.06786 147.0
[M-H]- 203.07136 145.6
[M+NH4]+ 222.11246 160.3
[M+K]+ 243.04180 147.8
[M+H-H2O]+ 187.07590 136.9
[M+HCOO]- 249.07684 157.7
[M+CH3COO]- 263.09249 152.8
[M+Na-2H]- 225.05331 145.8
[M]+ 204.07809 137.4
[M]- 204.07919 137.4
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.