CID 39869100

1-tert-butyl-5-ethyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C10H16N2O2
SMILES
CCC1=C(C=NN1C(C)(C)C)C(=O)O
InChI
InChI=1S/C10H16N2O2/c1-5-8-7(9(13)14)6-11-12(8)10(2,3)4/h6H,5H2,1-4H3,(H,13,14)
InChIKey
NVUFDOWITAILGS-UHFFFAOYSA-N
Compound name
1-tert-butyl-5-ethylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

196.12119 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.12847 144.9
[M+Na]+ 219.11041 153.7
[M-H]- 195.11391 145.2
[M+NH4]+ 214.15501 163.4
[M+K]+ 235.08435 152.1
[M+H-H2O]+ 179.11845 139.0
[M+HCOO]- 241.11939 163.8
[M+CH3COO]- 255.13504 183.1
[M+Na-2H]- 217.09586 147.9
[M]+ 196.12064 146.8
[M]- 196.12174 146.8
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

patents stripe