CID 54688885

Hydroxycoumarin deriv. 13

Structural Information

Molecular Formula
C18H16O3S
SMILES
C1=CC=C(C=C1)SCCCC2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C18H16O3S/c19-17-14-9-4-5-11-16(14)21-18(20)15(17)10-6-12-22-13-7-2-1-3-8-13/h1-5,7-9,11,19H,6,10,12H2
InChIKey
ONACQMPFVRKDHO-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(3-phenylsulfanylpropyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

312.082 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08928 169.1
[M+Na]+ 335.07122 178.2
[M-H]- 311.07472 176.4
[M+NH4]+ 330.11582 183.5
[M+K]+ 351.04516 173.3
[M+H-H2O]+ 295.07926 161.5
[M+HCOO]- 357.08020 185.5
[M+CH3COO]- 371.09585 180.8
[M+Na-2H]- 333.05667 173.9
[M]+ 312.08145 174.0
[M]- 312.08255 174.0
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