CID 3042423

Nemertelline

Structural Information

Molecular Formula
C20H14N4
SMILES
C1=CC(=CN=C1)C2=NC=CC(=C2)C3=C(N=CC=C3)C4=CN=CC=C4
InChI
InChI=1S/C20H14N4/c1-4-16(13-21-8-1)19-12-15(7-11-23-19)18-6-3-10-24-20(18)17-5-2-9-22-14-17/h1-14H
InChIKey
SWWRILUGNLIYGG-UHFFFAOYSA-N
Compound name
2-pyridin-3-yl-3-(2-pyridin-3-ylpyridin-4-yl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

29
Patents

310.12186 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12914 175.6
[M+Na]+ 333.11108 183.9
[M-H]- 309.11458 182.3
[M+NH4]+ 328.15568 183.2
[M+K]+ 349.08502 175.4
[M+H-H2O]+ 293.11912 161.9
[M+HCOO]- 355.12006 194.2
[M+CH3COO]- 369.13571 185.1
[M+Na-2H]- 331.09653 183.8
[M]+ 310.12131 173.3
[M]- 310.12241 173.3
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

patents stripe