CID 4601709

40967-77-9

Structural Information

Molecular Formula
C8H7ClO2
SMILES
CC1=C(C(=O)C(=CC1=O)Cl)C
InChI
InChI=1S/C8H7ClO2/c1-4-5(2)8(11)6(9)3-7(4)10/h3H,1-2H3
InChIKey
XQZPZKPEWGKVJW-UHFFFAOYSA-N
Compound name
5-chloro-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

170.01346 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.02074 127.2
[M+Na]+ 193.00268 139.2
[M-H]- 169.00618 132.1
[M+NH4]+ 188.04728 149.6
[M+K]+ 208.97662 135.8
[M+H-H2O]+ 153.01072 123.8
[M+HCOO]- 215.01166 147.1
[M+CH3COO]- 229.02731 179.4
[M+Na-2H]- 190.98813 132.1
[M]+ 170.01291 130.4
[M]- 170.01401 130.4
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

patents stripe