CID 296537

55039-40-2

Structural Information

Molecular Formula
C14H12O4S
SMILES
CCC1=C2C(=C(S(=O)(=O)O1)C)C3=CC=CC=C3C2=O
InChI
InChI=1S/C14H12O4S/c1-3-11-13-12(8(2)19(16,17)18-11)9-6-4-5-7-10(9)14(13)15/h4-7H,3H2,1-2H3
InChIKey
RIRFMVNEOYEROW-UHFFFAOYSA-N
Compound name
1-ethyl-4-methyl-3,3-dioxoindeno[1,2-d]oxathiin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.04562 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.05290 154.7
[M+Na]+ 299.03484 167.9
[M-H]- 275.03834 162.4
[M+NH4]+ 294.07944 177.1
[M+K]+ 315.00878 164.9
[M+H-H2O]+ 259.04288 150.7
[M+HCOO]- 321.04382 172.1
[M+CH3COO]- 335.05947 197.0
[M+Na-2H]- 297.02029 159.7
[M]+ 276.04507 162.6
[M]- 276.04617 162.6
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.