CID 60005602

Tert-butyl 3-isothiocyanatoazetidine-1-carboxylate

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.084876 147.1
[M+Na]+ 237.066818 151.8
[M-H]- 213.070324 150.2
[M+NH4]+ 232.111423 158.7
[M+K]+ 253.040758 153.7
[M+H-H2O]+ 197.074860 134.7
[M+HCOO]- 259.075801 162.2
[M+CH3COO]- 273.091451 192.0
[M+Na-2H]- 235.052266 148.3
[M]+ 214.07705142 158.0
[M]- 214.07814858 158.0
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