CID 208708

32869-02-6

Structural Information

Molecular Formula
C17H18BrN5O5
SMILES
CCN(CCBr)C1=CC=C(C=C1)NC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H18BrN5O5/c1-2-21(8-7-18)12-5-3-11(4-6-12)20-14-9-13(17(19)24)15(22(25)26)10-16(14)23(27)28/h3-6,9-10,20H,2,7-8H2,1H3,(H2,19,24)
InChIKey
BBXHORAXORVJKX-UHFFFAOYSA-N
Compound name
5-[4-[2-bromoethyl(ethyl)amino]anilino]-2,4-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.04913 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.05641 196.4
[M+Na]+ 474.03835 200.4
[M+NH4]+ 469.08295 202.8
[M+K]+ 490.01229 206.4
[M-H]- 450.04185 192.5
[M+Na-2H]- 472.02380 201.5
[M]+ 451.04858 197.3
[M]- 451.04968 197.3
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.