CID 83670014

1779927-22-8

Structural Information

Molecular Formula
C12H20N2O2S
SMILES
CC(C)(C)OC(=O)N1CCCCC1CN=C=S
InChI
InChI=1S/C12H20N2O2S/c1-12(2,3)16-11(15)14-7-5-4-6-10(14)8-13-9-17/h10H,4-8H2,1-3H3
InChIKey
DZIDGAWQBAQTGT-UHFFFAOYSA-N
Compound name
tert-butyl 2-(isothiocyanatomethyl)piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.12454 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.13182 160.7
[M+Na]+ 279.11376 165.5
[M-H]- 255.11726 163.4
[M+NH4]+ 274.15836 177.4
[M+K]+ 295.08770 163.4
[M+H-H2O]+ 239.12180 153.9
[M+HCOO]- 301.12274 174.4
[M+CH3COO]- 315.13839 196.4
[M+Na-2H]- 277.09921 161.3
[M]+ 256.12399 161.0
[M]- 256.12509 161.0
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.