CID 89932

22954-14-9

Structural Information

Molecular Formula
C20H23Br2NO2
SMILES
CC(C)C1=CC=CC=C1C(=O)OC2=CC=C(C=C2)N(CCBr)CCBr
InChI
InChI=1S/C20H23Br2NO2/c1-15(2)18-5-3-4-6-19(18)20(24)25-17-9-7-16(8-10-17)23(13-11-21)14-12-22/h3-10,15H,11-14H2,1-2H3
InChIKey
PRMOCPYCVSHNMG-UHFFFAOYSA-N
Compound name
[4-[bis(2-bromoethyl)amino]phenyl] 2-propan-2-ylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

467.00955 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.01683 187.5
[M+Na]+ 489.99877 193.9
[M-H]- 466.00227 196.2
[M+NH4]+ 485.04337 200.8
[M+K]+ 505.97271 178.8
[M+H-H2O]+ 450.00681 192.6
[M+HCOO]- 512.00775 201.7
[M+CH3COO]- 526.02340 232.4
[M+Na-2H]- 487.98422 188.8
[M]+ 467.00900 223.4
[M]- 467.01010 223.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.