CID 656975

4-(1h-imidazol-4-yl)-3-(5-ethyl-2,4-dihydroxy-phenyl)-1h-pyrazole

Structural Information

Molecular Formula
C14H14N4O2
SMILES
CCC1=CC(=C(C=C1O)O)C2=C(C=NN2)C3=CN=CN3
InChI
InChI=1S/C14H14N4O2/c1-2-8-3-9(13(20)4-12(8)19)14-10(5-17-18-14)11-6-15-7-16-11/h3-7,19-20H,2H2,1H3,(H,15,16)(H,17,18)
InChIKey
ATORUNMAUREKMH-UHFFFAOYSA-N
Compound name
4-ethyl-6-[4-(1H-imidazol-5-yl)-1H-pyrazol-5-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

270.11166 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.118936 160.1
[M+Na]+ 293.100878 170.4
[M-H]- 269.104384 161.7
[M+NH4]+ 288.145483 172.2
[M+K]+ 309.074818 163.4
[M+H-H2O]+ 253.108920 151.5
[M+HCOO]- 315.109861 178.0
[M+CH3COO]- 329.125511 170.8
[M+Na-2H]- 291.086326 161.2
[M]+ 270.11111142 159.0
[M]- 270.11220858 159.0
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