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 195.4
[M+Na]+ 474.03835 199.2
[M-H]- 450.04185 203.6
[M+NH4]+ 469.08295 204.5
[M+K]+ 490.01229 180.7
[M+H-H2O]+ 434.04639 197.3
[M+HCOO]- 496.04733 218.0
[M+CH3COO]- 510.06298 224.7
[M+Na-2H]- 472.02380 200.2
[M]+ 451.04858 210.4
[M]- 451.04968 210.4
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.