CID 4116575

2-(benzylsulfanyl)-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula
C15H11NO2S
SMILES
C1=CC=C(C=C1)CSN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C15H11NO2S/c17-14-12-8-4-5-9-13(12)15(18)16(14)19-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKey
XOAUPDRAKPXFQO-UHFFFAOYSA-N
Compound name
2-benzylsulfanylisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

269.05106 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.05834 159.1
[M+Na]+ 292.04028 169.5
[M-H]- 268.04378 166.2
[M+NH4]+ 287.08488 177.9
[M+K]+ 308.01422 164.1
[M+H-H2O]+ 252.04832 152.3
[M+HCOO]- 314.04926 177.0
[M+CH3COO]- 328.06491 172.0
[M+Na-2H]- 290.02573 161.1
[M]+ 269.05051 162.4
[M]- 269.05161 162.4
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