CID 122155793

5-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C13H19N3O4
SMILES
CC(C)(C)OC(=O)N1CCC(C1)C2=C(C=NN2)C(=O)O
InChI
InChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)16-5-4-8(7-16)10-9(11(17)18)6-14-15-10/h6,8H,4-5,7H2,1-3H3,(H,14,15)(H,17,18)
InChIKey
CAHYRJPYGDWRSC-UHFFFAOYSA-N
Compound name
5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1H-pyrazole-4-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 166.3
[M+Na]+ 304.126758 171.9
[M-H]- 280.130264 166.9
[M+NH4]+ 299.171363 180.2
[M+K]+ 320.100698 170.2
[M+H-H2O]+ 264.134800 159.1
[M+HCOO]- 326.135741 180.3
[M+CH3COO]- 340.151391 192.2
[M+Na-2H]- 302.112206 164.4
[M]+ 281.13699142 164.7
[M]- 281.13808858 164.7
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.