CID 3609898

15707-31-0

Structural Information

Molecular Formula
C8H6Cl2O2
SMILES
CC1=C(C(=O)C(=C(C1=O)Cl)Cl)C
InChI
InChI=1S/C8H6Cl2O2/c1-3-4(2)8(12)6(10)5(9)7(3)11/h1-2H3
InChIKey
AYRNOTNKIMVGIC-UHFFFAOYSA-N
Compound name
2,3-dichloro-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

38
Patents

203.97449 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.98177 132.8
[M+Na]+ 226.96371 145.9
[M-H]- 202.96721 137.2
[M+NH4]+ 222.00831 154.4
[M+K]+ 242.93765 141.1
[M+H-H2O]+ 186.97175 130.4
[M+HCOO]- 248.97269 147.5
[M+CH3COO]- 262.98834 185.4
[M+Na-2H]- 224.94916 136.3
[M]+ 203.97394 137.3
[M]- 203.97504 137.3
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