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]+ 157.043016 130.4
[M+Na]+ 179.024958 137.1
[M-H]- 155.028464 132.3
[M+NH4]+ 174.069563 150.1
[M+K]+ 194.998898 134.1
[M+H-H2O]+ 139.033000 124.3
[M+HCOO]- 201.033941 146.7
[M+CH3COO]- 215.049591 174.4
[M+Na-2H]- 177.010406 133.5
[M]+ 156.03519142 126.5
[M]- 156.03628858 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.