CID 110114

Einecs 269-957-1

Structural Information

Molecular Formula
C22H23ClN6O4
SMILES
C1=CC(=CC=C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)N(CCOCCC#N)CCOCCC#N
InChI
InChI=1S/C22H23ClN6O4/c23-21-17-20(29(30)31)7-8-22(21)27-26-18-3-5-19(6-4-18)28(11-15-32-13-1-9-24)12-16-33-14-2-10-25/h3-8,17H,1-2,11-16H2
InChIKey
FQPWUOTVBNCXQS-UHFFFAOYSA-N
Compound name
3-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[2-(2-cyanoethoxy)ethyl]anilino]ethoxy]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.14694 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.15422 211.7
[M+Na]+ 493.13616 217.4
[M-H]- 469.13966 216.2
[M+NH4]+ 488.18076 216.4
[M+K]+ 509.11010 210.2
[M+H-H2O]+ 453.14420 196.1
[M+HCOO]- 515.14514 223.8
[M+CH3COO]- 529.16079 252.9
[M+Na-2H]- 491.12161 211.1
[M]+ 470.14639 207.7
[M]- 470.14749 207.7
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.