CID 126714570

Rolusafine

Structural Information

Molecular Formula
C19H18N2O2
SMILES
CCC1=CC=C(C=C1)OC2=C(C=CC=N2)C3=C(C=CN=C3)OC
InChI
InChI=1S/C19H18N2O2/c1-3-14-6-8-15(9-7-14)23-19-16(5-4-11-21-19)17-13-20-12-10-18(17)22-2/h4-13H,3H2,1-2H3
InChIKey
MSNOIIKZIMJCQU-UHFFFAOYSA-N
Compound name
2-(4-ethylphenoxy)-3-(4-methoxypyridin-3-yl)pyridine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

306.13684 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.14412 173.2
[M+Na]+ 329.12606 181.5
[M-H]- 305.12956 180.3
[M+NH4]+ 324.17066 184.9
[M+K]+ 345.10000 176.3
[M+H-H2O]+ 289.13410 162.1
[M+HCOO]- 351.13504 194.7
[M+CH3COO]- 365.15069 184.3
[M+Na-2H]- 327.11151 178.8
[M]+ 306.13629 176.0
[M]- 306.13739 176.0
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