CID 43133860

4-(2-methylpropoxy)-1-phenyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C14H16N2O3
SMILES
CC(C)COC1=CN(N=C1C(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C14H16N2O3/c1-10(2)9-19-12-8-16(15-13(12)14(17)18)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,17,18)
InChIKey
BFJGUICTFDTUAT-UHFFFAOYSA-N
Compound name
4-(2-methylpropoxy)-1-phenylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.1161 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.12338 159.6
[M+Na]+ 283.10532 171.1
[M+NH4]+ 278.14992 165.6
[M+K]+ 299.07926 168.2
[M-H]- 259.10882 160.5
[M+Na-2H]- 281.09077 165.3
[M]+ 260.11555 161.2
[M]- 260.11665 161.2
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.