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]+ 221.080836 140.2
[M+Na]+ 243.062778 147.5
[M-H]- 219.066284 145.2
[M+NH4]+ 238.107383 158.4
[M+K]+ 259.036718 149.8
[M+H-H2O]+ 203.070820 136.3
[M+HCOO]- 265.071761 159.9
[M+CH3COO]- 279.087411 188.6
[M+Na-2H]- 241.048226 145.0
[M]+ 220.07301142 138.2
[M]- 220.07410858 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.