CID 3052765

Pyrinoline

Structural Information

Molecular Formula
C27H20N4O
SMILES
C1=CC=NC(=C1)C(=C2C=CC(=C2)C(C3=CC=CC=N3)(C4=CC=CC=N4)O)C5=CC=CC=N5
InChI
InChI=1S/C27H20N4O/c32-27(24-11-3-7-17-30-24,25-12-4-8-18-31-25)21-14-13-20(19-21)26(22-9-1-5-15-28-22)23-10-2-6-16-29-23/h1-19,32H
InChIKey
NCZXKYCNHGRFHE-UHFFFAOYSA-N
Compound name
[3-(dipyridin-2-ylmethylidene)cyclopenta-1,4-dien-1-yl]-dipyridin-2-ylmethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1021
Patents

416.1637 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.170976 200.0
[M+Na]+ 439.152918 204.8
[M-H]- 415.156424 208.4
[M+NH4]+ 434.197523 203.4
[M+K]+ 455.126858 195.6
[M+H-H2O]+ 399.160960 186.1
[M+HCOO]- 461.161901 214.4
[M+CH3COO]- 475.177551 206.7
[M+Na-2H]- 437.138366 203.9
[M]+ 416.16315142 195.6
[M]- 416.16424858 195.6
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