CID 208710

2,4-dinitro-5-((p-(ethyl(2-iodoethyl)amino)benzyl)amino)benzamide

Structural Information

Molecular Formula
C18H20IN5O5
SMILES
CCN(CCI)C1=CC=C(C=C1)CNC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H20IN5O5/c1-2-22(8-7-19)13-5-3-12(4-6-13)11-21-15-9-14(18(20)25)16(23(26)27)10-17(15)24(28)29/h3-6,9-10,21H,2,7-8,11H2,1H3,(H2,20,25)
InChIKey
ZGEDRYNLSZDOHJ-UHFFFAOYSA-N
Compound name
5-[[4-[ethyl(2-iodoethyl)amino]phenyl]methylamino]-2,4-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.0509 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.05818 220.6
[M+Na]+ 536.04012 215.0
[M-H]- 512.04362 220.0
[M+NH4]+ 531.08472 223.5
[M+K]+ 552.01406 210.4
[M+H-H2O]+ 496.04816 214.7
[M+HCOO]- 558.04910 240.0
[M+CH3COO]- 572.06475 228.9
[M+Na-2H]- 534.02557 211.5
[M]+ 513.05035 214.4
[M]- 513.05145 214.4
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.