CID 46213588

Luciferase

Structural Information

Molecular Formula
C18H19N5O
SMILES
CC(C)C(CO)NC1=NN2C(=NC=C2C3=CC=C(C=C3)C#N)C=C1
InChI
InChI=1S/C18H19N5O/c1-12(2)15(11-24)21-17-7-8-18-20-10-16(23(18)22-17)14-5-3-13(9-19)4-6-14/h3-8,10,12,15,24H,11H2,1-2H3,(H,21,22)
InChIKey
CQZVJEKKNHOFNB-UHFFFAOYSA-N
Compound name
4-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

21730
References

9
Patents

321.15897 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.16625 178.4
[M+Na]+ 344.14819 187.6
[M-H]- 320.15169 179.0
[M+NH4]+ 339.19279 188.4
[M+K]+ 360.12213 180.5
[M+H-H2O]+ 304.15623 161.6
[M+HCOO]- 366.15717 193.1
[M+CH3COO]- 380.17282 186.1
[M+Na-2H]- 342.13364 180.4
[M]+ 321.15842 174.1
[M]- 321.15952 174.1
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