CID 46173282

6-(methylthio)hexanenitrile oxide

Structural Information

Molecular Formula
C7H13NOS
SMILES
CSCCCCCC#[N+][O-]
InChI
InChI=1S/C7H13NOS/c1-10-7-5-3-2-4-6-8-9/h2-5,7H2,1H3
InChIKey
XSPNTRJDTKNMDO-UHFFFAOYSA-N
Compound name
6-methylsulfanylhexanenitrile oxide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

159.0718 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.07908 137.2
[M+Na]+ 182.06102 146.0
[M-H]- 158.06452 137.6
[M+NH4]+ 177.10562 156.2
[M+K]+ 198.03496 140.4
[M+H-H2O]+ 142.06906 130.6
[M+HCOO]- 204.07000 151.9
[M+CH3COO]- 218.08565 181.0
[M+Na-2H]- 180.04647 141.2
[M]+ 159.07125 133.6
[M]- 159.07235 133.6
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

No patent data available for this compound.