CID 60005602

750583-84-7

Structural Information

Molecular Formula

C₉H₁₄N₂O₂S

SMILES

CC(C)(C)OC(=O)N1CC(C1)N=C=S

InChI

InChI=1S/C9H14N2O2S/c1-9(2,3)13-8(12)11-4-7(5-11)10-6-14/h7H,4-5H2,1-3H3

InChIKey

ITPMUEVNYTUBJH-UHFFFAOYSA-N

Compound name

tert-butyl 3-isothiocyanatoazetidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 214.0776 Da
Monoisotopic Mass: 2.3
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]+	215.08488	147.1
[M+Na]+	237.06682	151.8
[M-H]-	213.07032	150.2
[M+NH4]+	232.11142	158.7
[M+K]+	253.04076	153.7
[M+H-H2O]+	197.07486	134.7
[M+HCOO]-	259.07580	162.2
[M+CH3COO]-	273.09145	192.0
[M+Na-2H]-	235.05227	148.3
[M]+	214.07705	158.0
[M]-	214.07815	158.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe