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]+ 197.128466 144.9
[M+Na]+ 219.110408 153.7
[M-H]- 195.113914 145.2
[M+NH4]+ 214.155013 163.4
[M+K]+ 235.084348 152.1
[M+H-H2O]+ 179.118450 139.0
[M+HCOO]- 241.119391 163.8
[M+CH3COO]- 255.135041 183.1
[M+Na-2H]- 217.095856 147.9
[M]+ 196.12064142 146.8
[M]- 196.12173858 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