CID 42669878

3,5-diethyl-1-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C9H14N2O2
SMILES
CCC1=C(C(=NN1C)CC)C(=O)O
InChI
InChI=1S/C9H14N2O2/c1-4-6-8(9(12)13)7(5-2)11(3)10-6/h4-5H2,1-3H3,(H,12,13)
InChIKey
HYBAKHGVIFJBIF-UHFFFAOYSA-N
Compound name
3,5-diethyl-1-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.10553 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.112806 139.3
[M+Na]+ 205.094748 149.0
[M-H]- 181.098254 139.7
[M+NH4]+ 200.139353 158.5
[M+K]+ 221.068688 147.1
[M+H-H2O]+ 165.102790 133.1
[M+HCOO]- 227.103731 160.1
[M+CH3COO]- 241.119381 181.6
[M+Na-2H]- 203.080196 141.4
[M]+ 182.10498142 141.8
[M]- 182.10607858 141.8
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.