CID 3085650

Einecs 276-128-8

Structural Information

Molecular Formula
C25H27ClN5O3
SMILES
CC1=C(C(=O)N(C(=C1C#N)O)CCC[N+](C)(C)C)N=NC2=CC=C(C=C2)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C25H26ClN5O3/c1-17-22(16-27)24(32)30(14-5-15-31(2,3)4)25(33)23(17)29-28-19-8-12-21(13-9-19)34-20-10-6-18(26)7-11-20/h6-13H,5,14-15H2,1-4H3/p+1
InChIKey
UWIFMJGJMJXNHB-UHFFFAOYSA-O
Compound name
3-[5-[[4-(4-chlorophenoxy)phenyl]diazenyl]-3-cyano-2-hydroxy-4-methyl-6-oxopyridin-1-yl]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

480.18024 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.18752 225.6
[M+Na]+ 503.16946 235.0
[M-H]- 479.17296 233.8
[M+NH4]+ 498.21406 231.9
[M+K]+ 519.14340 223.2
[M+H-H2O]+ 463.17750 210.4
[M+HCOO]- 525.17844 241.5
[M+CH3COO]- 539.19409 248.9
[M+Na-2H]- 501.15491 228.2
[M]+ 480.17969 226.2
[M]- 480.18079 226.2
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

No patent data available for this compound.