CID 764764

3-(2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-5-methyl-1h-pyrazole

Structural Information

Molecular Formula
C17H16N2O3
SMILES
CC1=C(C(=NN1)C2=C(C=C(C=C2)O)O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)
InChIKey
GSBFARPNIZUMHA-UHFFFAOYSA-N
Compound name
4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

23
Patents

296.1161 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.123376 168.2
[M+Na]+ 319.105318 177.7
[M-H]- 295.108824 172.9
[M+NH4]+ 314.149923 180.9
[M+K]+ 335.079258 171.5
[M+H-H2O]+ 279.113360 159.7
[M+HCOO]- 341.114301 187.1
[M+CH3COO]- 355.129951 179.2
[M+Na-2H]- 317.090766 169.5
[M]+ 296.11555142 168.3
[M]- 296.11664858 168.3
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