CID 81271

Solvent red 179

Structural Information

Molecular Formula
C22H12N2O
SMILES
C1=CC2=C3C(=C1)C4=NC5=CC=CC6=C5C(=CC=C6)N4C(=O)C3=CC=C2
InChI
InChI=1S/C22H12N2O/c25-22-16-10-2-6-13-5-1-9-15(19(13)16)21-23-17-11-3-7-14-8-4-12-18(20(14)17)24(21)22/h1-12H
InChIKey
NIDFGXDXQKPZMA-UHFFFAOYSA-N
Compound name
2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3064
Patents

320.09497 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.10225 174.7
[M+Na]+ 343.08419 197.4
[M+NH4]+ 338.12879 186.5
[M+K]+ 359.05813 184.7
[M-H]- 319.08769 180.9
[M+Na-2H]- 341.06964 183.7
[M]+ 320.09442 180.4
[M]- 320.09552 180.4
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