CID 54695448

Nsc619389

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
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 174.4
[M+Na]+ 369.04034 185.4
[M-H]- 345.04384 182.7
[M+NH4]+ 364.08494 187.5
[M+K]+ 385.01428 182.5
[M+H-H2O]+ 329.04838 167.1
[M+HCOO]- 391.04932 190.2
[M+CH3COO]- 405.06497 207.4
[M+Na-2H]- 367.02579 179.9
[M]+ 346.05057 182.2
[M]- 346.05167 182.2
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.