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 163.6
[M+Na]+ 281.12942 168.0
[M-H]- 257.13292 164.5
[M+NH4]+ 276.17402 181.2
[M+K]+ 297.10336 165.7
[M+H-H2O]+ 241.13746 156.9
[M+HCOO]- 303.13840 181.9
[M+CH3COO]- 317.15405 201.1
[M+Na-2H]- 279.11487 164.9
[M]+ 258.13965 168.6
[M]- 258.14075 168.6
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