CID 23005673

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

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CCC1=C(C=NN1CC)C(=O)O
InChI
InChI=1S/C8H12N2O2/c1-3-7-6(8(11)12)5-9-10(7)4-2/h5H,3-4H2,1-2H3,(H,11,12)
InChIKey
LFUBLXXJJYZGNK-UHFFFAOYSA-N
Compound name
1,5-diethylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.08987 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.09715 135.3
[M+Na]+ 191.07909 144.5
[M-H]- 167.08259 135.5
[M+NH4]+ 186.12369 154.7
[M+K]+ 207.05303 142.9
[M+H-H2O]+ 151.08713 128.9
[M+HCOO]- 213.08807 156.5
[M+CH3COO]- 227.10372 177.4
[M+Na-2H]- 189.06454 138.5
[M]+ 168.08932 137.0
[M]- 168.09042 137.0
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.