CID 8151

3,3'-thiodipropionitrile

Structural Information

Molecular Formula
C6H8N2S
SMILES
C(CSCCC#N)C#N
InChI
InChI=1S/C6H8N2S/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2
InChIKey
NDVLTZFQVDXFAN-UHFFFAOYSA-N
Compound name
3-(2-cyanoethylsulfanyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1184
Patents

140.04082 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.048096 142.1
[M+Na]+ 163.030038 151.7
[M-H]- 139.033544 145.6
[M+NH4]+ 158.074643 157.3
[M+K]+ 179.003978 151.0
[M+H-H2O]+ 123.038080 128.3
[M+HCOO]- 185.039021 151.7
[M+CH3COO]- 199.054671 209.3
[M+Na-2H]- 161.015486 144.0
[M]+ 140.04027142 136.8
[M]- 140.04136858 136.8
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