CID 54686213

Nsc695622

Structural Information

Molecular Formula
C17H14O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=C(C3=C(C(=C(C=C3)O)C)OC2=O)O
InChI
InChI=1S/C17H14O6S/c1-9-3-5-11(6-4-9)24(21,22)16-14(19)12-7-8-13(18)10(2)15(12)23-17(16)20/h3-8,18-19H,1-2H3
InChIKey
LZWDPVNXTCKEEZ-UHFFFAOYSA-N
Compound name
4,7-dihydroxy-8-methyl-3-(4-methylphenyl)sulfonylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.05112 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.05840 174.3
[M+Na]+ 369.04034 185.6
[M-H]- 345.04384 181.6
[M+NH4]+ 364.08494 186.9
[M+K]+ 385.01428 182.0
[M+H-H2O]+ 329.04838 167.5
[M+HCOO]- 391.04932 188.5
[M+CH3COO]- 405.06497 206.6
[M+Na-2H]- 367.02579 178.8
[M]+ 346.05057 180.8
[M]- 346.05167 180.8
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

No patent data available for this compound.