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 158.8
[M+Na]+ 283.10532 166.1
[M-H]- 259.10882 161.9
[M+NH4]+ 278.14992 173.8
[M+K]+ 299.07926 163.4
[M+H-H2O]+ 243.11336 150.5
[M+HCOO]- 305.11430 178.6
[M+CH3COO]- 319.12995 194.0
[M+Na-2H]- 281.09077 160.1
[M]+ 260.11555 160.9
[M]- 260.11665 160.9
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

No patent data available for this compound.