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]+ 171.020736 127.2
[M+Na]+ 193.002678 139.2
[M-H]- 169.006184 132.1
[M+NH4]+ 188.047283 149.6
[M+K]+ 208.976618 135.8
[M+H-H2O]+ 153.010720 123.8
[M+HCOO]- 215.011661 147.1
[M+CH3COO]- 229.027311 179.4
[M+Na-2H]- 190.988126 132.1
[M]+ 170.01291142 130.4
[M]- 170.01400858 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