CID 44148317

94201-89-5

Structural Information

Molecular Formula
C18H16O9S2
SMILES
COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OS(=O)(=O)C)OS(=O)(=O)C
InChI
InChI=1S/C18H16O9S2/c1-24-12-6-4-11(5-7-12)14-10-25-15-9-17(27-29(3,22)23)16(26-28(2,20)21)8-13(15)18(14)19/h4-10H,1-3H3
InChIKey
SNMFEUASECRBOZ-UHFFFAOYSA-N
Compound name
[3-(4-methoxyphenyl)-7-methylsulfonyloxy-4-oxochromen-6-yl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.02356 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.03084 195.3
[M+Na]+ 463.01278 204.7
[M-H]- 439.01628 203.7
[M+NH4]+ 458.05738 204.5
[M+K]+ 478.98672 202.8
[M+H-H2O]+ 423.02082 187.5
[M+HCOO]- 485.02176 206.3
[M+CH3COO]- 499.03741 222.7
[M+Na-2H]- 460.99823 202.4
[M]+ 440.02301 207.7
[M]- 440.02411 207.7
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.