CID 3073926

153804-50-3

Structural Information

Molecular Formula
C19H17NO3S
SMILES
C1CC2=C(C(=CC=C2)OCCN3C(=O)C4=CC=CC=C4C3=O)SC1
InChI
InChI=1S/C19H17NO3S/c21-18-14-7-1-2-8-15(14)19(22)20(18)10-11-23-16-9-3-5-13-6-4-12-24-17(13)16/h1-3,5,7-9H,4,6,10-12H2
InChIKey
VQZODWZMFPKNSJ-UHFFFAOYSA-N
Compound name
2-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

339.09293 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.10021 177.5
[M+Na]+ 362.08215 185.7
[M-H]- 338.08565 184.3
[M+NH4]+ 357.12675 194.0
[M+K]+ 378.05609 180.2
[M+H-H2O]+ 322.09019 170.0
[M+HCOO]- 384.09113 191.0
[M+CH3COO]- 398.10678 188.1
[M+Na-2H]- 360.06760 178.3
[M]+ 339.09238 179.9
[M]- 339.09348 179.9
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

patents stripe