CID 6484132

1-ethyl-3-(propan-2-yl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C9H14N2O2
SMILES
CCN1C(=CC(=N1)C(C)C)C(=O)O
InChI
InChI=1S/C9H14N2O2/c1-4-11-8(9(12)13)5-7(10-11)6(2)3/h5-6H,4H2,1-3H3,(H,12,13)
InChIKey
UXYCNMJKQFUIAB-UHFFFAOYSA-N
Compound name
2-ethyl-5-propan-2-ylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

182.10553 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.11281 140.0
[M+Na]+ 205.09475 148.5
[M-H]- 181.09825 140.1
[M+NH4]+ 200.13935 158.7
[M+K]+ 221.06869 147.1
[M+H-H2O]+ 165.10279 133.5
[M+HCOO]- 227.10373 159.8
[M+CH3COO]- 241.11938 181.3
[M+Na-2H]- 203.08020 141.5
[M]+ 182.10498 141.4
[M]- 182.10608 141.4
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