CID 54690910

Nsc695621

Structural Information

Molecular Formula
C18H16O7S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=C(C3=C(C(=C(C=C3)OC)OC)OC2=O)O
InChI
InChI=1S/C18H16O7S/c1-10-4-6-11(7-5-10)26(21,22)17-14(19)12-8-9-13(23-2)16(24-3)15(12)25-18(17)20/h4-9,19H,1-3H3
InChIKey
JSWHMIHLYHDNPX-UHFFFAOYSA-N
Compound name
4-hydroxy-7,8-dimethoxy-3-(4-methylphenyl)sulfonylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.06168 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.06896 181.6
[M+Na]+ 399.05090 192.5
[M-H]- 375.05440 190.1
[M+NH4]+ 394.09550 193.6
[M+K]+ 415.02484 190.3
[M+H-H2O]+ 359.05894 174.1
[M+HCOO]- 421.05988 197.2
[M+CH3COO]- 435.07553 214.0
[M+Na-2H]- 397.03635 186.4
[M]+ 376.06113 191.6
[M]- 376.06223 191.6
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.