CID 208709

32869-03-7

Structural Information

Molecular Formula
C17H17Br2N5O5
SMILES
C1=CC(=CC=C1NC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-])N(CCBr)CCBr
InChI
InChI=1S/C17H17Br2N5O5/c18-5-7-22(8-6-19)12-3-1-11(2-4-12)21-14-9-13(17(20)25)15(23(26)27)10-16(14)24(28)29/h1-4,9-10,21H,5-8H2,(H2,20,25)
InChIKey
GRSSRLBZMNRJQF-UHFFFAOYSA-N
Compound name
5-[4-[bis(2-bromoethyl)amino]anilino]-2,4-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.95966 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.96694 184.6
[M+Na]+ 551.94888 187.0
[M+NH4]+ 546.99348 188.5
[M+K]+ 567.92282 190.5
[M-H]- 527.95238 211.4
[M+Na-2H]- 549.93433 206.9
[M]+ 528.95911 185.1
[M]- 528.96021 185.1
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.