CID 161114

1h-isoindole-1,3(2h)-dione, 2-[(4-methylphenyl)thio]-

Structural Information

Molecular Formula
C15H11NO2S
SMILES
CC1=CC=C(C=C1)SN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C15H11NO2S/c1-10-6-8-11(9-7-10)19-16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9H,1H3
InChIKey
JQDALPOOQVVODE-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)sulfanylisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

269.05106 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.05834 158.9
[M+Na]+ 292.04028 170.1
[M-H]- 268.04378 166.4
[M+NH4]+ 287.08488 178.0
[M+K]+ 308.01422 164.8
[M+H-H2O]+ 252.04832 152.4
[M+HCOO]- 314.04926 176.8
[M+CH3COO]- 328.06491 172.2
[M+Na-2H]- 290.02573 160.3
[M]+ 269.05051 162.7
[M]- 269.05161 162.7
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