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 143.4
[M+Na]+ 214.08722 148.4
[M-H]- 190.09072 142.0
[M+NH4]+ 209.13182 162.2
[M+K]+ 230.06116 141.7
[M+H-H2O]+ 174.09526 142.7
[M+HCOO]- 236.09620 160.8
[M+CH3COO]- 250.11185 175.0
[M+Na-2H]- 212.07267 146.3
[M]+ 191.09745 143.9
[M]- 191.09855 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.