CID 93320

5-(methylsulfanyl)pentanenitrile

Structural Information

Molecular Formula
C6H11NS
SMILES
CSCCCCC#N
InChI
InChI=1S/C6H11NS/c1-8-6-4-2-3-5-7/h2-4,6H2,1H3
InChIKey
XPUDGEZWSNPCMM-UHFFFAOYSA-N
Compound name
5-methylsulfanylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

68
Patents

129.06122 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.06850 125.7
[M+Na]+ 152.05044 135.2
[M-H]- 128.05394 127.6
[M+NH4]+ 147.09504 146.7
[M+K]+ 168.02438 134.4
[M+H-H2O]+ 112.05848 114.9
[M+HCOO]- 174.05942 141.2
[M+CH3COO]- 188.07507 185.7
[M+Na-2H]- 150.03589 129.7
[M]+ 129.06067 124.2
[M]- 129.06177 124.2
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