CID 178244340

5,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-diene-1-sulfonyl chloride

Structural Information

Molecular Formula
C7H7ClO5S
SMILES
CC1C=C(C(=C(C1=O)O)O)S(=O)(=O)Cl
InChI
InChI=1S/C7H7ClO5S/c1-3-2-4(14(8,12)13)6(10)7(11)5(3)9/h2-3,10-11H,1H3
InChIKey
NZBUBXTVPQQABG-UHFFFAOYSA-N
Compound name
5,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-diene-1-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.97028 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.977556 140.6
[M+Na]+ 260.959498 151.5
[M-H]- 236.963004 143.0
[M+NH4]+ 256.004103 158.9
[M+K]+ 276.933438 147.1
[M+H-H2O]+ 220.967540 137.7
[M+HCOO]- 282.968481 151.6
[M+CH3COO]- 296.984131 181.4
[M+Na-2H]- 258.944946 143.1
[M]+ 237.96973142 144.8
[M]- 237.97082858 144.8
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.