CID 63662300

5-isothiocyanatopiperidin-2-one

Structural Information

Molecular Formula
C6H8N2OS
SMILES
C1CC(=O)NCC1N=C=S
InChI
InChI=1S/C6H8N2OS/c9-6-2-1-5(3-7-6)8-4-10/h5H,1-3H2,(H,7,9)
InChIKey
SDLYPSUGBILQIG-UHFFFAOYSA-N
Compound name
5-isothiocyanatopiperidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.03574 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.04302 130.4
[M+Na]+ 179.02496 137.1
[M-H]- 155.02846 132.3
[M+NH4]+ 174.06956 150.1
[M+K]+ 194.99890 134.1
[M+H-H2O]+ 139.03300 124.3
[M+HCOO]- 201.03394 146.7
[M+CH3COO]- 215.04959 174.4
[M+Na-2H]- 177.01041 133.5
[M]+ 156.03519 126.5
[M]- 156.03629 126.5
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.