CID 33782571

3-tert-butyl-1-phenyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C14H16N2O2
SMILES
CC(C)(C)C1=NN(C=C1C(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C14H16N2O2/c1-14(2,3)12-11(13(17)18)9-16(15-12)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,17,18)
InChIKey
LWGNFNNMROYMAI-UHFFFAOYSA-N
Compound name
3-tert-butyl-1-phenylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.12119 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.12847 156.4
[M+Na]+ 267.11041 168.4
[M+NH4]+ 262.15501 162.9
[M+K]+ 283.08435 165.4
[M-H]- 243.11391 157.4
[M+Na-2H]- 265.09586 162.8
[M]+ 244.12064 158.3
[M]- 244.12174 158.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.