CID 187924

8-methylsulfanyloctanenitrile

Structural Information

Molecular Formula
C9H17NS
SMILES
CSCCCCCCCC#N
InChI
InChI=1S/C9H17NS/c1-11-9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3
InChIKey
BWZCPICNIWWLFX-UHFFFAOYSA-N
Compound name
8-methylsulfanyloctanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

171.10817 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.115446 137.2
[M+Na]+ 194.097388 145.5
[M-H]- 170.100894 138.5
[M+NH4]+ 189.141993 156.7
[M+K]+ 210.071328 143.9
[M+H-H2O]+ 154.105430 125.8
[M+HCOO]- 216.106371 151.8
[M+CH3COO]- 230.122021 193.8
[M+Na-2H]- 192.082836 139.8
[M]+ 171.10762142 136.7
[M]- 171.10871858 136.7
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