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]+ 192.105276 143.4
[M+Na]+ 214.087218 148.4
[M-H]- 190.090724 142.0
[M+NH4]+ 209.131823 162.2
[M+K]+ 230.061158 141.7
[M+H-H2O]+ 174.095260 142.7
[M+HCOO]- 236.096201 160.8
[M+CH3COO]- 250.111851 175.0
[M+Na-2H]- 212.072666 146.3
[M]+ 191.09745142 143.9
[M]- 191.09854858 143.9
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.