CID 373247

Nsc649311

Structural Information

Molecular Formula
C9H9ClO4
SMILES
COC1=CC(=CC(=O)C(=C1OC)O)Cl
InChI
InChI=1S/C9H9ClO4/c1-13-7-4-5(10)3-6(11)8(12)9(7)14-2/h3-4H,1-2H3,(H,11,12)
InChIKey
AYKRMZIQYCEBJN-UHFFFAOYSA-N
Compound name
6-chloro-2-hydroxy-3,4-dimethoxycyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.01894 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.02622 133.5
[M+Na]+ 239.00816 143.4
[M-H]- 215.01166 138.0
[M+NH4]+ 234.05276 152.1
[M+K]+ 254.98210 146.0
[M+H-H2O]+ 199.01620 129.8
[M+HCOO]- 261.01714 152.7
[M+CH3COO]- 275.03279 186.1
[M+Na-2H]- 236.99361 138.3
[M]+ 216.01839 136.6
[M]- 216.01949 136.6
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.