CID 135429319

Schembl6450412

Structural Information

Molecular Formula
C20H17N3O2
SMILES
COC1=CC(=C(C=C1)O)C2=NN(C=C2)CC3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C20H17N3O2/c1-25-16-8-9-20(24)17(12-16)19-10-11-23(22-19)13-15-7-6-14-4-2-3-5-18(14)21-15/h2-12,24H,13H2,1H3
InChIKey
NHOBIWIFYVQYAV-UHFFFAOYSA-N
Compound name
4-methoxy-2-[1-(quinolin-2-ylmethyl)pyrazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

331.13208 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.139356 178.6
[M+Na]+ 354.121298 189.0
[M-H]- 330.124804 185.1
[M+NH4]+ 349.165903 190.3
[M+K]+ 370.095238 182.0
[M+H-H2O]+ 314.129340 167.7
[M+HCOO]- 376.130281 198.8
[M+CH3COO]- 390.145931 189.5
[M+Na-2H]- 352.106746 183.4
[M]+ 331.13153142 181.8
[M]- 331.13262858 181.8
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

patents stripe