CID 2830884

Benzeneacetic acid, 4-bromo-alpha-(4-bromophenyl)-alpha-hydroxy-, 2-(dimethylamino)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C18H19Br2NO3
SMILES
CN(C)CCOC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O
InChI
InChI=1S/C18H19Br2NO3/c1-21(2)11-12-24-17(22)18(23,13-3-7-15(19)8-4-13)14-5-9-16(20)10-6-14/h3-10,23H,11-12H2,1-2H3
InChIKey
LKYIXRPXFSQBGB-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 2,2-bis(4-bromophenyl)-2-hydroxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.97318 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.98046 183.3
[M+Na]+ 477.96240 190.2
[M-H]- 453.96590 191.4
[M+NH4]+ 473.00700 196.4
[M+K]+ 493.93634 175.3
[M+H-H2O]+ 437.97044 188.9
[M+HCOO]- 499.97138 196.5
[M+CH3COO]- 513.98703 227.4
[M+Na-2H]- 475.94785 186.6
[M]+ 454.97263 218.4
[M]- 454.97373 218.4
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.