CID 2818091

39171-11-4

Structural Information

Molecular Formula
C12H7ClO2
SMILES
C1=CC=C(C=C1)C2=CC(=O)C(=CC2=O)Cl
InChI
InChI=1S/C12H7ClO2/c13-10-7-11(14)9(6-12(10)15)8-4-2-1-3-5-8/h1-7H
InChIKey
IXHICAABNXHFRI-UHFFFAOYSA-N
Compound name
2-chloro-5-phenylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

218.01346 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.02074 141.5
[M+Na]+ 241.00268 152.1
[M-H]- 217.00618 148.9
[M+NH4]+ 236.04728 161.1
[M+K]+ 256.97662 147.1
[M+H-H2O]+ 201.01072 135.8
[M+HCOO]- 263.01166 161.4
[M+CH3COO]- 277.02731 185.9
[M+Na-2H]- 238.98813 147.2
[M]+ 218.01291 143.3
[M]- 218.01401 143.3
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.