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]+ 282.14482 166.3
[M+Na]+ 304.12676 171.9
[M-H]- 280.13026 166.9
[M+NH4]+ 299.17136 180.2
[M+K]+ 320.10070 170.2
[M+H-H2O]+ 264.13480 159.1
[M+HCOO]- 326.13574 180.3
[M+CH3COO]- 340.15139 192.2
[M+Na-2H]- 302.11221 164.4
[M]+ 281.13699 164.7
[M]- 281.13809 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.