CID 208711

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

Structural Information

Molecular Formula
C19H20BrN5O5
SMILES
CCN(CCBr)C1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N3CC3
InChI
InChI=1S/C19H20BrN5O5/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
VGIUGKILLQPJPL-UHFFFAOYSA-N
Compound name
5-(aziridin-1-yl)-N-[4-[2-bromoethyl(ethyl)amino]phenyl]-2,4-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.0648 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.07208 192.6
[M+Na]+ 500.05402 198.4
[M-H]- 476.05752 203.4
[M+NH4]+ 495.09862 196.7
[M+K]+ 516.02796 178.6
[M+H-H2O]+ 460.06206 195.6
[M+HCOO]- 522.06300 214.2
[M+CH3COO]- 536.07865 228.1
[M+Na-2H]- 498.03947 199.0
[M]+ 477.06425 210.5
[M]- 477.06535 210.5
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.