CID 4251458

Tert-butyl n-(6-isothiocyanatohexyl)carbamate

Structural Information

Molecular Formula
C12H22N2O2S
SMILES
CC(C)(C)OC(=O)NCCCCCCN=C=S
InChI
InChI=1S/C12H22N2O2S/c1-12(2,3)16-11(15)14-9-7-5-4-6-8-13-10-17/h4-9H2,1-3H3,(H,14,15)
InChIKey
CAUSWASKIFYIOV-UHFFFAOYSA-N
Compound name
tert-butyl N-(6-isothiocyanatohexyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

258.1402 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.14748 165.3
[M+Na]+ 281.12942 171.5
[M+NH4]+ 276.17402 171.0
[M+K]+ 297.10336 164.4
[M-H]- 257.13292 164.1
[M+Na-2H]- 279.11487 166.2
[M]+ 258.13965 165.9
[M]- 258.14075 165.9
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