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
2
Annotation Hits

21709
References

4
Patents

321.15897 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.166246 178.4
[M+Na]+ 344.148188 187.6
[M-H]- 320.151694 179.0
[M+NH4]+ 339.192793 188.4
[M+K]+ 360.122128 180.5
[M+H-H2O]+ 304.156230 161.6
[M+HCOO]- 366.157171 193.1
[M+CH3COO]- 380.172821 186.1
[M+Na-2H]- 342.133636 180.4
[M]+ 321.15842142 174.1
[M]- 321.15951858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.