CID 105509268

Tert-butyl 3-(4-formyl-1h-pyrazol-1-yl)azetidine-1-carboxylate

Structural Information

Molecular Formula
C12H17N3O3
SMILES
CC(C)(C)OC(=O)N1CC(C1)N2C=C(C=N2)C=O
InChI
InChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)14-6-10(7-14)15-5-9(8-16)4-13-15/h4-5,8,10H,6-7H2,1-3H3
InChIKey
UDFJFPFFGIFHGX-UHFFFAOYSA-N
Compound name
tert-butyl 3-(4-formylpyrazol-1-yl)azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

251.127 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.134276 157.3
[M+Na]+ 274.116218 163.6
[M-H]- 250.119724 160.1
[M+NH4]+ 269.160823 166.0
[M+K]+ 290.090158 165.3
[M+H-H2O]+ 234.124260 144.5
[M+HCOO]- 296.125201 174.2
[M+CH3COO]- 310.140851 195.6
[M+Na-2H]- 272.101666 159.1
[M]+ 251.12645142 168.2
[M]- 251.12754858 168.2
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