CID 5007963

3-(4-isobutylphenyl)-1-(2-methoxyphenyl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C21H22N2O3
SMILES
CC(C)CC1=CC=C(C=C1)C2=NN(C(=C2)C(=O)O)C3=CC=CC=C3OC
InChI
InChI=1S/C21H22N2O3/c1-14(2)12-15-8-10-16(11-9-15)17-13-19(21(24)25)23(22-17)18-6-4-5-7-20(18)26-3/h4-11,13-14H,12H2,1-3H3,(H,24,25)
InChIKey
BENGAPBKXOZBQN-UHFFFAOYSA-N
Compound name
2-(2-methoxyphenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.16306 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.17034 185.2
[M+Na]+ 373.15228 199.0
[M+NH4]+ 368.19688 191.3
[M+K]+ 389.12622 194.3
[M-H]- 349.15578 189.0
[M+Na-2H]- 371.13773 192.8
[M]+ 350.16251 188.2
[M]- 350.16361 188.2
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.