CID 80021144

2-(5-mercaptopentyl)isoindoline-1,3-dione

Structural Information

Molecular Formula
C13H15NO2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCS
InChI
InChI=1S/C13H15NO2S/c15-12-10-6-2-3-7-11(10)13(16)14(12)8-4-1-5-9-17/h2-3,6-7,17H,1,4-5,8-9H2
InChIKey
ZPKDSHNYTKSTHY-UHFFFAOYSA-N
Compound name
2-(5-sulfanylpentyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.08235 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.08963 155.3
[M+Na]+ 272.07157 164.9
[M-H]- 248.07507 158.8
[M+NH4]+ 267.11617 175.3
[M+K]+ 288.04551 160.7
[M+H-H2O]+ 232.07961 149.4
[M+HCOO]- 294.08055 172.2
[M+CH3COO]- 308.09620 193.2
[M+Na-2H]- 270.05702 156.0
[M]+ 249.08180 160.4
[M]- 249.08290 160.4
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

No patent data available for this compound.