CID 57855220

Tert-butyl 3-isothiocyanatopyrrolidine-1-carboxylate

Structural Information

Molecular Formula
C10H16N2O2S
SMILES
CC(C)(C)OC(=O)N1CCC(C1)N=C=S
InChI
InChI=1S/C10H16N2O2S/c1-10(2,3)14-9(13)12-5-4-8(6-12)11-7-15/h8H,4-6H2,1-3H3
InChIKey
BRHYXIAYPHYBDB-UHFFFAOYSA-N
Compound name
tert-butyl 3-isothiocyanatopyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

228.09325 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.10053 155.5
[M+Na]+ 251.08247 162.7
[M+NH4]+ 246.12707 162.1
[M+K]+ 267.05641 158.2
[M-H]- 227.08597 155.0
[M+Na-2H]- 249.06792 157.2
[M]+ 228.09270 156.4
[M]- 228.09380 156.4
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