CID 122241583

2098140-87-3

Structural Information

Molecular Formula
C13H17N3O2
SMILES
CC(C)(C)OC(=O)N1CC(C1)N2C=C(C=N2)C#C
InChI
InChI=1S/C13H17N3O2/c1-5-10-6-14-16(7-10)11-8-15(9-11)12(17)18-13(2,3)4/h1,6-7,11H,8-9H2,2-4H3
InChIKey
AEWFIEXPPDMJOZ-UHFFFAOYSA-N
Compound name
tert-butyl 3-(4-ethynylpyrazol-1-yl)azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

247.13208 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.139356 152.2
[M+Na]+ 270.121298 159.4
[M-H]- 246.124804 152.5
[M+NH4]+ 265.165903 159.5
[M+K]+ 286.095238 160.8
[M+H-H2O]+ 230.129340 133.4
[M+HCOO]- 292.130281 163.1
[M+CH3COO]- 306.145931 202.3
[M+Na-2H]- 268.106746 152.8
[M]+ 247.13153142 155.4
[M]- 247.13262858 155.4
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