CID 123131543

1-(methylsulfanyl)-6-aci-nitrohexane

Structural Information

Molecular Formula
C7H15NO2S
SMILES
CSCCCCC/C=[N+](/O)\[O-]
InChI
InChI=1S/C7H15NO2S/c1-11-7-5-3-2-4-6-8(9)10/h6H,2-5,7H2,1H3,(H,9,10)
InChIKey
JTDCVVYTRKWMAE-UHFFFAOYSA-N
Compound name
N-hydroxy-6-methylsulfanylhexan-1-imine oxide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

177.08235 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.08963 138.9
[M+Na]+ 200.07157 144.3
[M-H]- 176.07507 137.6
[M+NH4]+ 195.11617 158.2
[M+K]+ 216.04551 137.8
[M+H-H2O]+ 160.07961 138.3
[M+HCOO]- 222.08055 156.6
[M+CH3COO]- 236.09620 172.0
[M+Na-2H]- 198.05702 142.2
[M]+ 177.08180 139.0
[M]- 177.08290 139.0
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.