CID 266815

2-methoxy-6,7,8,9-tetrahydro-benzocyclohepten-5-one

Structural Information

Molecular Formula

C₁₂H₁₄O₂

SMILES

COC1=CC2=C(C=C1)C(=O)CCCC2

InChI

InChI=1S/C12H14O2/c1-14-10-6-7-11-9(8-10)4-2-3-5-12(11)13/h6-8H,2-5H2,1H3

InChIKey

WLRMIOGKWITDNU-UHFFFAOYSA-N

Compound name

2-methoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 191
Patents: 190.09938 Da
Monoisotopic Mass: 2.5
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]+	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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe