CID 50986432

518990-56-2

Structural Information

Molecular Formula
C12H17N3O4
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C(=NN2)C(=O)O
InChI
InChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-5-4-8-7(6-15)9(10(16)17)14-13-8/h4-6H2,1-3H3,(H,13,14)(H,16,17)
InChIKey
TXBGWGXWHAVLKK-UHFFFAOYSA-N
Compound name
5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

143
Patents

267.12192 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.129196 162.6
[M+Na]+ 290.111138 169.2
[M-H]- 266.114644 160.5
[M+NH4]+ 285.155743 176.6
[M+K]+ 306.085078 167.0
[M+H-H2O]+ 250.119180 156.0
[M+HCOO]- 312.120121 174.5
[M+CH3COO]- 326.135771 190.9
[M+Na-2H]- 288.096586 164.3
[M]+ 267.12137142 161.3
[M]- 267.12246858 161.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe