CID 112135

Dtxsid10887642

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 209.5
[M+Na]+ 464.19045 216.3
[M-H]- 440.19395 214.3
[M+NH4]+ 459.23505 215.7
[M+K]+ 480.16439 209.3
[M+H-H2O]+ 424.19849 196.5
[M+HCOO]- 486.19943 229.2
[M+CH3COO]- 500.21508 243.0
[M+Na-2H]- 462.17590 209.4
[M]+ 441.20068 208.7
[M]- 441.20178 208.7
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