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]+ 332.13936 178.6
[M+Na]+ 354.12130 189.0
[M-H]- 330.12480 185.1
[M+NH4]+ 349.16590 190.3
[M+K]+ 370.09524 182.0
[M+H-H2O]+ 314.12934 167.7
[M+HCOO]- 376.13028 198.8
[M+CH3COO]- 390.14593 189.5
[M+Na-2H]- 352.10675 183.4
[M]+ 331.13153 181.8
[M]- 331.13263 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