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
4
Annotation Hits

2
References

60
Patents

129.06122 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.068496 125.7
[M+Na]+ 152.050438 135.2
[M-H]- 128.053944 127.6
[M+NH4]+ 147.095043 146.7
[M+K]+ 168.024378 134.4
[M+H-H2O]+ 112.058480 114.9
[M+HCOO]- 174.059421 141.2
[M+CH3COO]- 188.075071 185.7
[M+Na-2H]- 150.035886 129.7
[M]+ 129.06067142 124.2
[M]- 129.06176858 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