CID 5494876

5-hydroxy-4-propyl-7-tosyloxy-coumarin

Structural Information

Molecular Formula
C19H18O6S
SMILES
CCCC1=CC(=O)OC2=CC(=CC(=C12)O)OS(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C19H18O6S/c1-3-4-13-9-18(21)24-17-11-14(10-16(20)19(13)17)25-26(22,23)15-7-5-12(2)6-8-15/h5-11,20H,3-4H2,1-2H3
InChIKey
BKGVBXLEZVEUSZ-UHFFFAOYSA-N
Compound name
(5-hydroxy-2-oxo-4-propylchromen-7-yl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

374.0824 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.08968 183.5
[M+Na]+ 397.07162 193.5
[M-H]- 373.07512 191.4
[M+NH4]+ 392.11622 195.4
[M+K]+ 413.04556 190.2
[M+H-H2O]+ 357.07966 175.8
[M+HCOO]- 419.08060 198.6
[M+CH3COO]- 433.09625 213.2
[M+Na-2H]- 395.05707 188.0
[M]+ 374.08185 191.9
[M]- 374.08295 191.9
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.