CID 15956919

Schembl6449871

Structural Information

Molecular Formula
C27H23N3O2
SMILES
COC1=CC(=C(C=C1)OCC2=CC=CC=C2)C3=NN(C=C3)CC4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C27H23N3O2/c1-31-23-13-14-27(32-19-20-7-3-2-4-8-20)24(17-23)26-15-16-30(29-26)18-22-12-11-21-9-5-6-10-25(21)28-22/h2-17H,18-19H2,1H3
InChIKey
MRGSDIGNEUCVNK-UHFFFAOYSA-N
Compound name
2-[[3-(5-methoxy-2-phenylmethoxyphenyl)pyrazol-1-yl]methyl]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

421.17902 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.18630 204.8
[M+Na]+ 444.16824 213.3
[M-H]- 420.17174 214.6
[M+NH4]+ 439.21284 212.4
[M+K]+ 460.14218 205.1
[M+H-H2O]+ 404.17628 191.1
[M+HCOO]- 466.17722 224.6
[M+CH3COO]- 480.19287 213.6
[M+Na-2H]- 442.15369 208.0
[M]+ 421.17847 208.7
[M]- 421.17957 208.7
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