CID 58591952

Tert-butyl 4-isothiocyanatopiperidine-1-carboxylate

Structural Information

Molecular Formula
C11H18N2O2S
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N=C=S
InChI
InChI=1S/C11H18N2O2S/c1-11(2,3)15-10(14)13-6-4-9(5-7-13)12-8-16/h9H,4-7H2,1-3H3
InChIKey
NBTBCHWGKWWZDX-UHFFFAOYSA-N
Compound name
tert-butyl 4-isothiocyanatopiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

242.1089 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.11618 156.4
[M+Na]+ 265.09812 161.5
[M-H]- 241.10162 159.2
[M+NH4]+ 260.14272 173.6
[M+K]+ 281.07206 159.7
[M+H-H2O]+ 225.10616 149.7
[M+HCOO]- 287.10710 170.4
[M+CH3COO]- 301.12275 193.3
[M+Na-2H]- 263.08357 157.4
[M]+ 242.10835 156.3
[M]- 242.10945 156.3
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

patents stripe