CID 115825

64346-60-7

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 208.8
[M+Na]+ 481.13616 217.9
[M+NH4]+ 476.18076 210.0
[M+K]+ 497.11010 211.0
[M-H]- 457.13966 206.9
[M+Na-2H]- 479.12161 210.7
[M]+ 458.14639 208.5
[M]- 458.14749 208.5
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.