CID 57182266

273207-62-8

Structural Information

Molecular Formula

C₁₁H₁₈N₂O₂S

SMILES

CC(C)(C)OC(=O)N1CCC(C1)CN=C=S

InChI

InChI=1S/C11H18N2O2S/c1-11(2,3)15-10(14)13-5-4-9(7-13)6-12-8-16/h9H,4-7H2,1-3H3

InChIKey

FYKHRIQCUAEBEW-UHFFFAOYSA-N

Compound name

tert-butyl 3-(isothiocyanatomethyl)pyrrolidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 242.1089 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	243.11618	158.4
[M+Na]+	265.09812	164.7
[M-H]-	241.10162	161.8
[M+NH4]+	260.14272	177.6
[M+K]+	281.07206	163.0
[M+H-H2O]+	225.10616	152.2
[M+HCOO]-	287.10710	174.6
[M+CH3COO]-	301.12275	193.0
[M+Na-2H]-	263.08357	158.0
[M]+	242.10835	160.6
[M]-	242.10945	160.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe