CID 361612

Nsc624797

Structural Information

Molecular Formula
C13H14O3
SMILES
COC1=C2C(=O)CCCC3C2=C(C=C1)OC3
InChI
InChI=1S/C13H14O3/c1-15-10-5-6-11-12-8(7-16-11)3-2-4-9(14)13(10)12/h5-6,8H,2-4,7H2,1H3
InChIKey
NRRJRNLDKNSCFO-UHFFFAOYSA-N
Compound name
7-methoxy-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

6
Patents

218.0943 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 143.9
[M+Na]+ 241.08352 150.9
[M-H]- 217.08702 150.7
[M+NH4]+ 236.12812 164.4
[M+K]+ 257.05746 152.3
[M+H-H2O]+ 201.09156 140.4
[M+HCOO]- 263.09250 162.8
[M+CH3COO]- 277.10815 157.0
[M+Na-2H]- 239.06897 149.6
[M]+ 218.09375 143.3
[M]- 218.09485 143.3
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

patents stripe