CID 115825

Acetamide, n-(2-((2-chloro-4-nitrophenyl)azo)-5-((2-cyanoethyl)(2-hydroxybutyl)amino)phenyl)-

Structural Information

Molecular Formula
C21H23ClN6O4
SMILES
CCC(CN(CCC#N)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)NC(=O)C)O
InChI
InChI=1S/C21H23ClN6O4/c1-3-17(30)13-27(10-4-9-23)15-5-8-20(21(12-15)24-14(2)29)26-25-19-7-6-16(28(31)32)11-18(19)22/h5-8,11-12,17,30H,3-4,10,13H2,1-2H3,(H,24,29)
InChIKey
LJVVMJXKCKXHKB-UHFFFAOYSA-N
Compound name
N-[2-[(2-chloro-4-nitrophenyl)diazenyl]-5-[2-cyanoethyl(2-hydroxybutyl)amino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.14694 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.15422 218.0
[M+Na]+ 481.13616 222.1
[M-H]- 457.13966 223.8
[M+NH4]+ 476.18076 224.6
[M+K]+ 497.11010 215.1
[M+H-H2O]+ 441.14420 206.0
[M+HCOO]- 503.14514 236.2
[M+CH3COO]- 517.16079 247.5
[M+Na-2H]- 479.12161 217.7
[M]+ 458.14639 215.6
[M]- 458.14749 215.6
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.