CID 89937

Brn 3068968

Structural Information

Molecular Formula
C18H19Br2NO3
SMILES
COC1=CC=CC(=C1)C(=O)OC2=CC=C(C=C2)N(CCBr)CCBr
InChI
InChI=1S/C18H19Br2NO3/c1-23-17-4-2-3-14(13-17)18(22)24-16-7-5-15(6-8-16)21(11-9-19)12-10-20/h2-8,13H,9-12H2,1H3
InChIKey
GWQUZVAKPOUIRG-UHFFFAOYSA-N
Compound name
[4-[bis(2-bromoethyl)amino]phenyl] 3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.97318 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.98046 180.2
[M+Na]+ 477.96240 187.2
[M-H]- 453.96590 189.1
[M+NH4]+ 473.00700 193.8
[M+K]+ 493.93634 172.7
[M+H-H2O]+ 437.97044 185.3
[M+HCOO]- 499.97138 195.9
[M+CH3COO]- 513.98703 228.8
[M+Na-2H]- 475.94785 183.4
[M]+ 454.97263 217.1
[M]- 454.97373 217.1
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.