CID 12251715

2,3-dimethoxy-6,7,8,9-tetrahydro-5h-benzo[7]annulen-5-one

Structural Information

Molecular Formula
C13H16O3
SMILES
COC1=C(C=C2C(=C1)CCCCC2=O)OC
InChI
InChI=1S/C13H16O3/c1-15-12-7-9-5-3-4-6-11(14)10(9)8-13(12)16-2/h7-8H,3-6H2,1-2H3
InChIKey
NTIRRHBDKLOJTR-UHFFFAOYSA-N
Compound name
2,3-dimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

220.10994 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 142.7
[M+Na]+ 243.099158 149.0
[M-H]- 219.102664 148.4
[M+NH4]+ 238.143763 161.4
[M+K]+ 259.073098 151.5
[M+H-H2O]+ 203.107200 138.3
[M+HCOO]- 265.108141 163.2
[M+CH3COO]- 279.123791 191.4
[M+Na-2H]- 241.084606 147.9
[M]+ 220.10939142 141.6
[M]- 220.11048858 141.6
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