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]+ 150.05834 129.6
[M+Na]+ 172.04028 135.9
[M-H]- 148.04378 128.7
[M+NH4]+ 167.08488 150.0
[M+K]+ 188.01422 129.9
[M+H-H2O]+ 132.04832 129.5
[M+HCOO]- 194.04926 148.0
[M+CH3COO]- 208.06491 165.9
[M+Na-2H]- 170.02573 133.9
[M]+ 149.05051 129.0
[M]- 149.05161 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.