CID 3073925

153804-49-0

Structural Information

Molecular Formula
C20H19NO3S
SMILES
C1CC2=C(C(=CC=C2)OCCCN3C(=O)C4=CC=CC=C4C3=O)SC1
InChI
InChI=1S/C20H19NO3S/c22-19-15-8-1-2-9-16(15)20(23)21(19)11-5-12-24-17-10-3-6-14-7-4-13-25-18(14)17/h1-3,6,8-10H,4-5,7,11-13H2
InChIKey
NCVVRDVVZRKLEH-UHFFFAOYSA-N
Compound name
2-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

353.10855 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.11583 181.9
[M+Na]+ 376.09777 189.6
[M-H]- 352.10127 188.5
[M+NH4]+ 371.14237 197.8
[M+K]+ 392.07171 183.9
[M+H-H2O]+ 336.10581 174.1
[M+HCOO]- 398.10675 195.1
[M+CH3COO]- 412.12240 192.0
[M+Na-2H]- 374.08322 182.1
[M]+ 353.10800 184.6
[M]- 353.10910 184.6
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