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

literature stripe

Patent stripe

patents stripe