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]+ 442.208506 209.5
[M+Na]+ 464.190448 216.3
[M-H]- 440.193954 214.3
[M+NH4]+ 459.235053 215.7
[M+K]+ 480.164388 209.3
[M+H-H2O]+ 424.198490 196.5
[M+HCOO]- 486.199431 229.2
[M+CH3COO]- 500.215081 243.0
[M+Na-2H]- 462.175896 209.4
[M]+ 441.20068142 208.7
[M]- 441.20177858 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