CID 10559574

91495-63-5

Structural Information

Molecular Formula
C12H14O2
SMILES
COC1=CC2=C(CCCC(=O)C2)C=C1
InChI
InChI=1S/C12H14O2/c1-14-12-6-5-9-3-2-4-11(13)7-10(9)8-12/h5-6,8H,2-4,7H2,1H3
InChIKey
ZWBQKDCWKNWSRU-UHFFFAOYSA-N
Compound name
3-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

190.09938 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.106656 135.7
[M+Na]+ 213.088598 141.6
[M-H]- 189.092104 141.2
[M+NH4]+ 208.133203 155.3
[M+K]+ 229.062538 143.5
[M+H-H2O]+ 173.096640 131.6
[M+HCOO]- 235.097581 156.3
[M+CH3COO]- 249.113231 185.6
[M+Na-2H]- 211.074046 142.0
[M]+ 190.09883142 132.5
[M]- 190.09992858 132.5
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