CID 123131559

1-(methylsulfanyl)-7-aci-nitroheptane

Structural Information

Molecular Formula
C8H17NO2S
SMILES
CSCCCCCC/C=[N+](/O)\[O-]
InChI
InChI=1S/C8H17NO2S/c1-12-8-6-4-2-3-5-7-9(10)11/h7H,2-6,8H2,1H3,(H,10,11)
InChIKey
KNGCMXYOIZUVFL-UHFFFAOYSA-N
Compound name
N-hydroxy-7-methylsulfanylheptan-1-imine oxide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

191.098 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.10528 141.1
[M+Na]+ 214.08722 150.6
[M+NH4]+ 209.13182 148.8
[M+K]+ 230.06116 145.1
[M-H]- 190.09072 141.7
[M+Na-2H]- 212.07267 143.1
[M]+ 191.09745 142.7
[M]- 191.09855 142.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.