CID 83670010

1784033-49-3

Structural Information

Molecular Formula
C13H22N2O2S
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)CCN=C=S
InChI
InChI=1S/C13H22N2O2S/c1-13(2,3)17-12(16)15-8-5-11(6-9-15)4-7-14-10-18/h11H,4-9H2,1-3H3
InChIKey
VRUCNWGZHREGGV-UHFFFAOYSA-N
Compound name
tert-butyl 4-(2-isothiocyanatoethyl)piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.1402 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.14748 165.1
[M+Na]+ 293.12942 169.4
[M-H]- 269.13292 167.5
[M+NH4]+ 288.17402 181.2
[M+K]+ 309.10336 167.1
[M+H-H2O]+ 253.13746 158.0
[M+HCOO]- 315.13840 178.4
[M+CH3COO]- 329.15405 199.4
[M+Na-2H]- 291.11487 165.2
[M]+ 270.13965 165.7
[M]- 270.14075 165.7
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.