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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	219.101576	141.8
[M+Na]+	241.083518	147.4
[M-H]-	217.087024	147.3
[M+NH4]+	236.128123	160.2
[M+K]+	257.057458	149.7
[M+H-H2O]+	201.091560	137.5
[M+HCOO]-	263.092501	161.6
[M+CH3COO]-	277.108151	189.7
[M+Na-2H]-	239.068966	146.6
[M]+	218.09375142	139.0
[M]-	218.09484858	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe