CID 206101

3-[(2-cyanoethyl)disulfanyl]propanenitrile

Structural Information

Molecular Formula
C6H8N2S2
SMILES
C(CSSCCC#N)C#N
InChI
InChI=1S/C6H8N2S2/c7-3-1-5-9-10-6-2-4-8/h1-2,5-6H2
InChIKey
HHEYGEJOMQFDFN-UHFFFAOYSA-N
Compound name
3-(2-cyanoethyldisulfanyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

125
Patents

172.0129 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.02018 149.8
[M+Na]+ 195.00212 159.5
[M-H]- 171.00562 154.0
[M+NH4]+ 190.04672 164.5
[M+K]+ 210.97606 158.8
[M+H-H2O]+ 155.01016 136.2
[M+HCOO]- 217.01110 155.4
[M+CH3COO]- 231.02675 212.4
[M+Na-2H]- 192.98757 150.1
[M]+ 172.01235 145.3
[M]- 172.01345 145.3
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