CID 123131522

1-(methylsulfanyl)-4-aci-nitrobutane

Structural Information

Molecular Formula
C5H11NO2S
SMILES
CSCCC/C=[N+](/O)\[O-]
InChI
InChI=1S/C5H11NO2S/c1-9-5-3-2-4-6(7)8/h4H,2-3,5H2,1H3,(H,7,8)
InChIKey
KZCTZQMFYMYSGR-UHFFFAOYSA-N
Compound name
N-hydroxy-4-methylsulfanylbutan-1-imine oxide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

149.05106 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.058336 129.6
[M+Na]+ 172.040278 135.9
[M-H]- 148.043784 128.7
[M+NH4]+ 167.084883 150.0
[M+K]+ 188.014218 129.9
[M+H-H2O]+ 132.048320 129.5
[M+HCOO]- 194.049261 148.0
[M+CH3COO]- 208.064911 165.9
[M+Na-2H]- 170.025726 133.9
[M]+ 149.05051142 129.0
[M]- 149.05160858 129.0
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.