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

66
Patents

216.09325 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.10053 151.3
[M+Na]+ 239.08247 154.7
[M-H]- 215.08597 152.4
[M+NH4]+ 234.12707 161.7
[M+K]+ 255.05641 156.6
[M+H-H2O]+ 199.09051 138.8
[M+HCOO]- 261.09145 162.9
[M+CH3COO]- 275.10710 191.2
[M+Na-2H]- 237.06792 149.7
[M]+ 216.09270 159.5
[M]- 216.09380 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