CID 165827928

3-{1-[(tert-butoxy)carbonyl]azetidin-3-yl}-1-methyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C13H19N3O4
SMILES
CC(C)(C)OC(=O)N1CC(C1)C2=NN(C(=C2)C(=O)O)C
InChI
InChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)16-6-8(7-16)9-5-10(11(17)18)15(4)14-9/h5,8H,6-7H2,1-4H3,(H,17,18)
InChIKey
JLRIXILFXRGVEM-UHFFFAOYSA-N
Compound name
2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.13754 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.14482 167.6
[M+Na]+ 304.12676 171.4
[M+NH4]+ 299.17136 167.4
[M+K]+ 320.10070 173.3
[M-H]- 280.13026 162.4
[M+Na-2H]- 302.11221 166.5
[M]+ 281.13699 165.0
[M]- 281.13809 165.0
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

No patent data available for this compound.