CID 24692942

1-(ethanesulfonyl)-4-isocyanatopiperidine

Structural Information

Molecular Formula
C8H14N2O3S
SMILES
CCS(=O)(=O)N1CCC(CC1)N=C=O
InChI
InChI=1S/C8H14N2O3S/c1-2-14(12,13)10-5-3-8(4-6-10)9-7-11/h8H,2-6H2,1H3
InChIKey
XYRHASQSDQWRNK-UHFFFAOYSA-N
Compound name
1-ethylsulfonyl-4-isocyanatopiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.07251 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.079786 145.7
[M+Na]+ 241.061728 152.2
[M-H]- 217.065234 148.8
[M+NH4]+ 236.106333 163.5
[M+K]+ 257.035668 150.4
[M+H-H2O]+ 201.069770 139.2
[M+HCOO]- 263.070711 162.0
[M+CH3COO]- 277.086361 186.9
[M+Na-2H]- 239.047176 149.3
[M]+ 218.07196142 146.0
[M]- 218.07305858 146.0
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.