CID 57473379

Tert-butyl 3-carbamothioylazetidine-1-carboxylate

Structural Information

Molecular Formula
C9H16N2O2S
SMILES
CC(C)(C)OC(=O)N1CC(C1)C(=S)N
InChI
InChI=1S/C9H16N2O2S/c1-9(2,3)13-8(12)11-4-6(5-11)7(10)14/h6H,4-5H2,1-3H3,(H2,10,14)
InChIKey
FJUQCZRXSJGXAS-UHFFFAOYSA-N
Compound name
tert-butyl 3-carbamothioylazetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

216.09325 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.100526 151.3
[M+Na]+ 239.082468 154.7
[M-H]- 215.085974 152.4
[M+NH4]+ 234.127073 161.7
[M+K]+ 255.056408 156.6
[M+H-H2O]+ 199.090510 138.8
[M+HCOO]- 261.091451 162.9
[M+CH3COO]- 275.107101 191.2
[M+Na-2H]- 237.067916 149.7
[M]+ 216.09270142 159.5
[M]- 216.09379858 159.5
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