CID 105378

Einecs 266-451-2

Structural Information

Molecular Formula
C21H22ClN7O7
SMILES
CCC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])[N+](=O)[O-])OC)NCCOCCC#N
InChI
InChI=1S/C21H22ClN7O7/c1-3-20(30)25-15-11-17(24-6-8-36-7-4-5-23)19(35-2)12-16(15)26-27-21-14(22)9-13(28(31)32)10-18(21)29(33)34/h9-12,24H,3-4,6-8H2,1-2H3,(H,25,30)
InChIKey
BTZJHLSNGVJBBH-UHFFFAOYSA-N
Compound name
N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-[2-(2-cyanoethoxy)ethylamino]-4-methoxyphenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

519.12695 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.13423 229.0
[M+Na]+ 542.11617 231.5
[M-H]- 518.11967 234.2
[M+NH4]+ 537.16077 270.9
[M+K]+ 558.09011 222.0
[M+H-H2O]+ 502.12421 220.3
[M+HCOO]- 564.12515 278.0
[M+CH3COO]- 578.14080 250.1
[M+Na-2H]- 540.10162 231.4
[M]+ 519.12640 227.2
[M]- 519.12750 227.2
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.