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

literature stripe

Patent stripe

patents stripe