CID 96248

4490-75-9

Structural Information

Molecular Formula
C10H9NO2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCS
InChI
InChI=1S/C10H9NO2S/c12-9-7-3-1-2-4-8(7)10(13)11(9)5-6-14/h1-4,14H,5-6H2
InChIKey
UHOPWFKONJYLCF-UHFFFAOYSA-N
Compound name
2-(2-sulfanylethyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

31155
Patents

207.0354 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.04268 141.7
[M+Na]+ 230.02462 152.7
[M-H]- 206.02812 145.9
[M+NH4]+ 225.06922 163.5
[M+K]+ 245.99856 149.3
[M+H-H2O]+ 190.03266 136.5
[M+HCOO]- 252.03360 159.7
[M+CH3COO]- 266.04925 184.2
[M+Na-2H]- 228.01007 144.0
[M]+ 207.03485 145.8
[M]- 207.03595 145.8
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