CID 54593441

1-(pentan-3-yl)-1h-pyrazole-3-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)11-6-5-8(10-11)9(12)13/h5-7H,3-4H2,1-2H3,(H,12,13)
InChIKey
JSQWOFVSYCVMTN-UHFFFAOYSA-N
Compound name
1-pentan-3-ylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
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.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe