CID 112135

68992-01-8

Structural Information

Molecular Formula
C22H27N5O5
SMILES
CCCCC(CC)CN1C(=C(C(=C(C1=O)N=NC2=C(C=C(C=C2)OC)[N+](=O)[O-])C)C#N)O
InChI
InChI=1S/C22H27N5O5/c1-5-7-8-15(6-2)13-26-21(28)17(12-23)14(3)20(22(26)29)25-24-18-10-9-16(32-4)11-19(18)27(30)31/h9-11,15,28H,5-8,13H2,1-4H3
InChIKey
QKZGYRKRVAXWCB-UHFFFAOYSA-N
Compound name
1-(2-ethylhexyl)-2-hydroxy-5-[(4-methoxy-2-nitrophenyl)diazenyl]-4-methyl-6-oxopyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

441.20123 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.20851 204.0
[M+Na]+ 464.19045 215.1
[M+NH4]+ 459.23505 204.5
[M+K]+ 480.16439 208.2
[M-H]- 440.19395 200.7
[M+Na-2H]- 462.17590 205.2
[M]+ 441.20068 203.5
[M]- 441.20178 203.5
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

patents stripe