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]+ 219.101576 143.9
[M+Na]+ 241.083518 150.9
[M-H]- 217.087024 150.7
[M+NH4]+ 236.128123 164.4
[M+K]+ 257.057458 152.3
[M+H-H2O]+ 201.091560 140.4
[M+HCOO]- 263.092501 162.8
[M+CH3COO]- 277.108151 157.0
[M+Na-2H]- 239.068966 149.6
[M]+ 218.09375142 143.3
[M]- 218.09484858 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