CID 10104791

Methyl 5-oxo-6,7,8,9-tetrahydro-5h-benzo[7]annulene-6-carboxylate

Structural Information

Molecular Formula
C13H14O3
SMILES
COC(=O)C1CCCC2=CC=CC=C2C1=O
InChI
InChI=1S/C13H14O3/c1-16-13(15)11-8-4-6-9-5-2-3-7-10(9)12(11)14/h2-3,5,7,11H,4,6,8H2,1H3
InChIKey
JDXIXQIVFXMNGR-UHFFFAOYSA-N
Compound name
methyl 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

218.0943 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 144.0
[M+Na]+ 241.08352 154.2
[M+NH4]+ 236.12812 151.5
[M+K]+ 257.05746 149.8
[M-H]- 217.08702 145.6
[M+Na-2H]- 239.06897 149.1
[M]+ 218.09375 145.8
[M]- 218.09485 145.8
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