CID 38391

40136-80-9

Structural Information

Molecular Formula
C17H17Br2N3O2
SMILES
C1=CC=C(C(=C1)C(=O)O)N=NC2=CC=C(C=C2)N(CCBr)CCBr
InChI
InChI=1S/C17H17Br2N3O2/c18-9-11-22(12-10-19)14-7-5-13(6-8-14)20-21-16-4-2-1-3-15(16)17(23)24/h1-8H,9-12H2,(H,23,24)
InChIKey
PIQIZIYEJRPTJV-UHFFFAOYSA-N
Compound name
2-[[4-[bis(2-bromoethyl)amino]phenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.96875 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.976026 178.2
[M+Na]+ 475.957968 184.5
[M-H]- 451.961474 187.8
[M+NH4]+ 471.002573 191.5
[M+K]+ 491.931908 168.9
[M+H-H2O]+ 435.966010 181.4
[M+HCOO]- 497.966951 196.5
[M+CH3COO]- 511.982601 234.0
[M+Na-2H]- 473.943416 182.6
[M]+ 452.96820142 213.1
[M]- 452.96929858 213.1
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.