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 141.8
[M+Na]+ 241.08352 147.4
[M-H]- 217.08702 147.3
[M+NH4]+ 236.12812 160.2
[M+K]+ 257.05746 149.7
[M+H-H2O]+ 201.09156 137.5
[M+HCOO]- 263.09250 161.6
[M+CH3COO]- 277.10815 189.7
[M+Na-2H]- 239.06897 146.6
[M]+ 218.09375 139.0
[M]- 218.09485 139.0
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