CID 2727668

Bio6c6

Structural Information

Molecular Formula
C18H18N2O3
SMILES
COC1=C(C(=C(C=C1)OC)OCC2=CC=CC=C2)C3=CC=NN3
InChI
InChI=1S/C18H18N2O3/c1-21-15-8-9-16(22-2)18(17(15)14-10-11-19-20-14)23-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,19,20)
InChIKey
SXANKDJNFANLSS-UHFFFAOYSA-N
Compound name
5-(3,6-dimethoxy-2-phenylmethoxyphenyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

310.13174 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.139016 171.6
[M+Na]+ 333.120958 179.5
[M-H]- 309.124464 177.8
[M+NH4]+ 328.165563 184.3
[M+K]+ 349.094898 174.8
[M+H-H2O]+ 293.129000 161.6
[M+HCOO]- 355.129941 193.1
[M+CH3COO]- 369.145591 202.1
[M+Na-2H]- 331.106406 174.6
[M]+ 310.13119142 174.6
[M]- 310.13228858 174.6
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

No patent data available for this compound.