CID 71756636

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

Structural Information

Molecular Formula
C9H14N2O2
SMILES
CCC(CC)N1C(=CC=N1)C(=O)O
InChI
InChI=1S/C9H14N2O2/c1-3-7(4-2)11-8(9(12)13)5-6-10-11/h5-7H,3-4H2,1-2H3,(H,12,13)
InChIKey
PJIPZWSWMBLFTE-UHFFFAOYSA-N
Compound name
2-pentan-3-ylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.10553 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.11281 141.1
[M+Na]+ 205.09475 150.7
[M+NH4]+ 200.13935 147.2
[M+K]+ 221.06869 148.5
[M-H]- 181.09825 139.6
[M+Na-2H]- 203.08020 144.4
[M]+ 182.10498 141.6
[M]- 182.10608 141.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.