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 154.0
[M+Na]+ 251.08247 160.7
[M-H]- 227.08597 157.5
[M+NH4]+ 246.12707 173.8
[M+K]+ 267.05641 159.3
[M+H-H2O]+ 211.09051 147.9
[M+HCOO]- 273.09145 170.5
[M+CH3COO]- 287.10710 190.0
[M+Na-2H]- 249.06792 154.1
[M]+ 228.09270 155.8
[M]- 228.09380 155.8
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