CID 112297

C.i. disperse yellow 218

Structural Information

Molecular Formula
C17H17ClN4O2
SMILES
CCCCN1C(=C(C(=C(C1=O)N=NC2=CC=C(C=C2)Cl)C)C#N)O
InChI
InChI=1S/C17H17ClN4O2/c1-3-4-9-22-16(23)14(10-19)11(2)15(17(22)24)21-20-13-7-5-12(18)6-8-13/h5-8,23H,3-4,9H2,1-2H3
InChIKey
MWAWPZSULSWTAA-UHFFFAOYSA-N
Compound name
1-butyl-5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

344.104 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.11128 181.7
[M+Na]+ 367.09322 193.6
[M-H]- 343.09672 187.3
[M+NH4]+ 362.13782 193.7
[M+K]+ 383.06716 187.4
[M+H-H2O]+ 327.10126 166.8
[M+HCOO]- 389.10220 199.4
[M+CH3COO]- 403.11785 228.2
[M+Na-2H]- 365.07867 183.5
[M]+ 344.10345 182.2
[M]- 344.10455 182.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe