CID 71695409

3-methyl-1-(pentan-3-yl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C10H16N2O2
SMILES
CCC(CC)N1C(=CC(=N1)C)C(=O)O
InChI
InChI=1S/C10H16N2O2/c1-4-8(5-2)12-9(10(13)14)6-7(3)11-12/h6,8H,4-5H2,1-3H3,(H,13,14)
InChIKey
VDMCXBCWNUWDEW-UHFFFAOYSA-N
Compound name
5-methyl-2-pentan-3-ylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.12119 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.12847 145.3
[M+Na]+ 219.11041 155.2
[M+NH4]+ 214.15501 151.3
[M+K]+ 235.08435 152.9
[M-H]- 195.11391 143.9
[M+Na-2H]- 217.09586 148.1
[M]+ 196.12064 145.9
[M]- 196.12174 145.9
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.