CID 3038438

40685-11-8

Structural Information

Molecular Formula
C12H12O2
SMILES
C1CC2=CC=CC=C2C(=O)/C(=C\O)/C1
InChI
InChI=1S/C12H12O2/c13-8-10-6-3-5-9-4-1-2-7-11(9)12(10)14/h1-2,4,7-8,13H,3,5-6H2/b10-8-
InChIKey
QAQKFPLTAXDACH-NTMALXAHSA-N
Compound name
(6Z)-6-(hydroxymethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.08372 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.09100 135.6
[M+Na]+ 211.07294 141.5
[M-H]- 187.07644 140.0
[M+NH4]+ 206.11754 154.7
[M+K]+ 227.04688 142.1
[M+H-H2O]+ 171.08098 131.9
[M+HCOO]- 233.08192 155.0
[M+CH3COO]- 247.09757 181.7
[M+Na-2H]- 209.05839 141.5
[M]+ 188.08317 130.0
[M]- 188.08427 130.0
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

No patent data available for this compound.