CID 4067398

88683-57-2

Structural Information

Molecular Formula
C11H8N2O2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)SCCC#N
InChI
InChI=1S/C11H8N2O2S/c12-6-3-7-16-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,4-5H,3,7H2
InChIKey
MVZDBGUIRMGSOY-UHFFFAOYSA-N
Compound name
3-(1,3-dioxoisoindol-2-yl)sulfanylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

232.03065 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.037926 153.0
[M+Na]+ 255.019868 165.7
[M-H]- 231.023374 156.6
[M+NH4]+ 250.064473 171.6
[M+K]+ 270.993808 160.5
[M+H-H2O]+ 215.027910 140.8
[M+HCOO]- 277.028851 167.3
[M+CH3COO]- 291.044501 199.9
[M+Na-2H]- 253.005316 154.6
[M]+ 232.03010142 151.9
[M]- 232.03119858 151.9
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