CID 89934

22954-16-1

Structural Information

Molecular Formula
C18H19Br2NO2
SMILES
CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)N(CCBr)CCBr
InChI
InChI=1S/C18H19Br2NO2/c1-14-2-4-15(5-3-14)18(22)23-17-8-6-16(7-9-17)21(12-10-19)13-11-20/h2-9H,10-13H2,1H3
InChIKey
HETTWOPRDUZXMX-UHFFFAOYSA-N
Compound name
[4-[bis(2-bromoethyl)amino]phenyl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.97824 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.98552 174.3
[M+Na]+ 461.96746 169.4
[M+NH4]+ 457.01206 175.7
[M+K]+ 477.94140 174.7
[M-H]- 437.97096 176.4
[M+Na-2H]- 459.95291 176.3
[M]+ 438.97769 173.1
[M]- 438.97879 173.1
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.