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
1-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-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]+ 282.144816 166.8
[M+Na]+ 304.126758 172.4
[M-H]- 280.130264 168.6
[M+NH4]+ 299.171363 173.6
[M+K]+ 320.100698 174.2
[M+H-H2O]+ 264.134800 154.2
[M+HCOO]- 326.135741 181.0
[M+CH3COO]- 340.151391 200.2
[M+Na-2H]- 302.112206 165.8
[M]+ 281.13699142 177.3
[M]- 281.13808858 177.3
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.