CID 89921

Brn 3068925

Structural Information

Molecular Formula
C23H21Br2NO2
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)N(CCBr)CCBr
InChI
InChI=1S/C23H21Br2NO2/c24-14-16-26(17-15-25)21-10-12-22(13-11-21)28-23(27)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-13H,14-17H2
InChIKey
IUUDHOBDQKMUFS-UHFFFAOYSA-N
Compound name
[4-[bis(2-bromoethyl)amino]phenyl] 4-phenylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.9939 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.00118 194.9
[M+Na]+ 523.98312 200.8
[M-H]- 499.98662 205.7
[M+NH4]+ 519.02772 206.6
[M+K]+ 539.95706 185.9
[M+H-H2O]+ 483.99116 199.8
[M+HCOO]- 545.99210 210.0
[M+CH3COO]- 560.00775 235.3
[M+Na-2H]- 521.96857 197.5
[M]+ 500.99335 229.9
[M]- 500.99445 229.9
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.