CID 214374

5-(1-aziridinyl)-4'-((2-chloroethyl)ethylamino)-2,4-dinitrobenzanilide

Structural Information

Molecular Formula
C19H20ClN5O5
SMILES
CCN(CCCl)C1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N3CC3
InChI
InChI=1S/C19H20ClN5O5/c1-2-22(8-7-20)14-5-3-13(4-6-14)21-19(26)15-11-17(23-9-10-23)18(25(29)30)12-16(15)24(27)28/h3-6,11-12H,2,7-10H2,1H3,(H,21,26)
InChIKey
VMXKUXIBYKRDRG-UHFFFAOYSA-N
Compound name
5-(aziridin-1-yl)-N-[4-[2-chloroethyl(ethyl)amino]phenyl]-2,4-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.1153 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.12258 187.6
[M+Na]+ 456.10452 191.0
[M-H]- 432.10802 196.1
[M+NH4]+ 451.14912 189.9
[M+K]+ 472.07846 178.1
[M+H-H2O]+ 416.11256 187.5
[M+HCOO]- 478.11350 207.7
[M+CH3COO]- 492.12915 224.6
[M+Na-2H]- 454.08997 193.1
[M]+ 433.11475 189.7
[M]- 433.11585 189.7
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.