CID 3033025

51249-07-1

Structural Information

Molecular Formula
C21H25N5O4
SMILES
CCCCC(CC)CN1C(=C(C(=C(C1=O)N=NC2=CC=CC=C2[N+](=O)[O-])C)C#N)O
InChI
InChI=1S/C21H25N5O4/c1-4-6-9-15(5-2)13-25-20(27)16(12-22)14(3)19(21(25)28)24-23-17-10-7-8-11-18(17)26(29)30/h7-8,10-11,15,27H,4-6,9,13H2,1-3H3
InChIKey
GXQRXKXAJLKAPF-UHFFFAOYSA-N
Compound name
1-(2-ethylhexyl)-2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

411.19064 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.197916 203.7
[M+Na]+ 434.179858 210.5
[M-H]- 410.183364 208.4
[M+NH4]+ 429.224463 210.9
[M+K]+ 450.153798 202.8
[M+H-H2O]+ 394.187900 190.9
[M+HCOO]- 456.188841 223.7
[M+CH3COO]- 470.204491 237.3
[M+Na-2H]- 432.165306 204.3
[M]+ 411.19009142 201.1
[M]- 411.19118858 201.1
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

patents stripe