CID 296536

55039-39-9

Structural Information

Molecular Formula
C13H10O4S
SMILES
CC1=C2C(=C(S(=O)(=O)O1)C)C3=CC=CC=C3C2=O
InChI
InChI=1S/C13H10O4S/c1-7-11-12(8(2)18(15,16)17-7)9-5-3-4-6-10(9)13(11)14/h3-6H,1-2H3
InChIKey
JRQQRWJXBFEGRH-UHFFFAOYSA-N
Compound name
1,4-dimethyl-3,3-dioxoindeno[1,2-d]oxathiin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.02997 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.03725 150.1
[M+Na]+ 285.01919 163.8
[M-H]- 261.02269 158.0
[M+NH4]+ 280.06379 173.0
[M+K]+ 300.99313 160.9
[M+H-H2O]+ 245.02723 146.3
[M+HCOO]- 307.02817 167.8
[M+CH3COO]- 321.04382 165.1
[M+Na-2H]- 283.00464 155.6
[M]+ 262.02942 157.7
[M]- 262.03052 157.7
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.