CID 361670

Nsc624888

Structural Information

Molecular Formula
C12H12O4
SMILES
COC1=C2C(=O)CCCC(=O)C2=C(C=C1)O
InChI
InChI=1S/C12H12O4/c1-16-10-6-5-9(15)11-7(13)3-2-4-8(14)12(10)11/h5-6,15H,2-4H2,1H3
InChIKey
WDACKGUYEUDOGU-UHFFFAOYSA-N
Compound name
1-hydroxy-4-methoxy-7,8-dihydro-6H-benzo[7]annulene-5,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.07356 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08084 140.2
[M+Na]+ 243.06278 147.5
[M-H]- 219.06628 145.2
[M+NH4]+ 238.10738 158.4
[M+K]+ 259.03672 149.8
[M+H-H2O]+ 203.07082 136.3
[M+HCOO]- 265.07176 159.9
[M+CH3COO]- 279.08741 188.6
[M+Na-2H]- 241.04823 145.0
[M]+ 220.07301 138.2
[M]- 220.07411 138.2
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.