CID 3646870

2-[3-(4-methoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]acetic acid

Structural Information

Molecular Formula
C18H16N2O3
SMILES
COC1=CC=C(C=C1)C2=NN(C=C2CC(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C18H16N2O3/c1-23-16-9-7-13(8-10-16)18-14(11-17(21)22)12-20(19-18)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3,(H,21,22)
InChIKey
IIVBHUZWOHMSMY-UHFFFAOYSA-N
Compound name
2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

308.1161 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.123376 170.8
[M+Na]+ 331.105318 178.8
[M-H]- 307.108824 177.3
[M+NH4]+ 326.149923 183.6
[M+K]+ 347.079258 174.0
[M+H-H2O]+ 291.113360 161.2
[M+HCOO]- 353.114301 191.6
[M+CH3COO]- 367.129951 202.3
[M+Na-2H]- 329.090766 172.8
[M]+ 308.11555142 172.7
[M]- 308.11664858 172.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe