CID 175504

Ns00126279

Structural Information

Molecular Formula
C11H10O5S
SMILES
COS(=O)(=O)C1CC(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C11H10O5S/c1-16-17(14,15)10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-5,10H,6H2,1H3
InChIKey
WFEAYFQQLBGKJE-UHFFFAOYSA-N
Compound name
methyl 1,4-dioxo-2,3-dihydronaphthalene-2-sulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.02489 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.032166 149.0
[M+Na]+ 277.014108 158.4
[M-H]- 253.017614 154.0
[M+NH4]+ 272.058713 167.7
[M+K]+ 292.988048 155.8
[M+H-H2O]+ 237.022150 143.7
[M+HCOO]- 299.023091 164.9
[M+CH3COO]- 313.038741 190.4
[M+Na-2H]- 274.999556 154.1
[M]+ 254.02434142 153.1
[M]- 254.02543858 153.1
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.