CID 65827

Esuprone

Structural Information

Molecular Formula
C13H14O5S
SMILES
CCS(=O)(=O)OC1=CC2=C(C=C1)C(=C(C(=O)O2)C)C
InChI
InChI=1S/C13H14O5S/c1-4-19(15,16)18-10-5-6-11-8(2)9(3)13(14)17-12(11)7-10/h5-7H,4H2,1-3H3
InChIKey
CHDGAVDQRSPBTA-UHFFFAOYSA-N
Compound name
(3,4-dimethyl-2-oxochromen-7-yl) ethanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1009
Patents

282.05618 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.06346 156.8
[M+Na]+ 305.04540 168.2
[M-H]- 281.04890 163.3
[M+NH4]+ 300.09000 173.8
[M+K]+ 321.01934 166.4
[M+H-H2O]+ 265.05344 151.1
[M+HCOO]- 327.05438 174.0
[M+CH3COO]- 341.07003 197.9
[M+Na-2H]- 303.03085 162.8
[M]+ 282.05563 166.0
[M]- 282.05673 166.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe