CID 2525933

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

Structural Information

Molecular Formula
C18H16N2O3
SMILES
COC1=CC=CC=C1C2=NN(C=C2C(=O)O)CC3=CC=CC=C3
InChI
InChI=1S/C18H16N2O3/c1-23-16-10-6-5-9-14(16)17-15(18(21)22)12-20(19-17)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,21,22)
InChIKey
VNWXVSPXKCCXQN-UHFFFAOYSA-N
Compound name
1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.1161 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.12338 172.4
[M+Na]+ 331.10532 186.8
[M+NH4]+ 326.14992 179.1
[M+K]+ 347.07926 181.8
[M-H]- 307.10882 176.4
[M+Na-2H]- 329.09077 181.3
[M]+ 308.11555 175.5
[M]- 308.11665 175.5
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.