CID 132316046

Sodium 3-(1-methylpiperidin-4-yl)-1h-1,2,4-triazole-5-carboxylate

Structural Information

Molecular Formula
C9H14N4O2
SMILES
CN1CCC(CC1)C2=NC(=NN2)C(=O)O
InChI
InChI=1S/C9H14N4O2/c1-13-4-2-6(3-5-13)7-10-8(9(14)15)12-11-7/h6H,2-5H2,1H3,(H,14,15)(H,10,11,12)
InChIKey
MUXOCCSRSKGMKZ-UHFFFAOYSA-N
Compound name
5-(1-methylpiperidin-4-yl)-1H-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.11168 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.118956 148.5
[M+Na]+ 233.100898 155.0
[M-H]- 209.104404 147.0
[M+NH4]+ 228.145503 161.9
[M+K]+ 249.074838 151.8
[M+H-H2O]+ 193.108940 139.6
[M+HCOO]- 255.109881 162.2
[M+CH3COO]- 269.125531 180.6
[M+Na-2H]- 231.086346 149.7
[M]+ 210.11113142 143.0
[M]- 210.11222858 143.0
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.