CID 5319789

7-(methylthio)heptanenitrile

Structural Information

Molecular Formula
C8H15NS
SMILES
CSCCCCCCC#N
InChI
InChI=1S/C8H15NS/c1-10-8-6-4-2-3-5-7-9/h2-6,8H2,1H3
InChIKey
MAMGGQVRQMBXMB-UHFFFAOYSA-N
Compound name
7-methylsulfanylheptanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

157.09251 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.09979 133.4
[M+Na]+ 180.08173 142.1
[M-H]- 156.08523 134.9
[M+NH4]+ 175.12633 153.4
[M+K]+ 196.05567 140.8
[M+H-H2O]+ 140.08977 122.2
[M+HCOO]- 202.09071 148.3
[M+CH3COO]- 216.10636 191.1
[M+Na-2H]- 178.06718 136.4
[M]+ 157.09196 132.5
[M]- 157.09306 132.5
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