CID 123131515

1-(methylsulfanyl)-5-aci-nitropentane

Structural Information

Molecular Formula
C6H13NO2S
SMILES
CSCCCC/C=[N+](/O)\[O-]
InChI
InChI=1S/C6H13NO2S/c1-10-6-4-2-3-5-7(8)9/h5H,2-4,6H2,1H3,(H,8,9)
InChIKey
XWWGSEVYUBTSFS-UHFFFAOYSA-N
Compound name
N-hydroxy-5-methylsulfanylpentan-1-imine oxide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

163.0667 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.073976 134.3
[M+Na]+ 186.055918 140.1
[M-H]- 162.059424 133.2
[M+NH4]+ 181.100523 154.1
[M+K]+ 202.029858 133.9
[M+H-H2O]+ 146.063960 133.9
[M+HCOO]- 208.064901 152.3
[M+CH3COO]- 222.080551 168.9
[M+Na-2H]- 184.041366 138.1
[M]+ 163.06615142 134.0
[M]- 163.06724858 134.0
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.