CID 2847976

Benzeneacetic acid, 4-bromo-alpha-(4-bromophenyl)-alpha-hydroxy-, 3-(4-morpholinyl)propyl ester, hydrochloride

Structural Information

Molecular Formula
C21H23Br2NO4
SMILES
C1COCCN1CCCOC(=O)C(C2=CC=C(C=C2)Br)(C3=CC=C(C=C3)Br)O
InChI
InChI=1S/C21H23Br2NO4/c22-18-6-2-16(3-7-18)21(26,17-4-8-19(23)9-5-17)20(25)28-13-1-10-24-11-14-27-15-12-24/h2-9,26H,1,10-15H2
InChIKey
HIFXZWYEBQXWHR-UHFFFAOYSA-N
Compound name
3-morpholin-4-ylpropyl 2,2-bis(4-bromophenyl)-2-hydroxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.9994 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.00668 195.8
[M+Na]+ 533.98862 200.3
[M-H]- 509.99212 203.8
[M+NH4]+ 529.03322 204.3
[M+K]+ 549.96256 186.8
[M+H-H2O]+ 493.99666 201.8
[M+HCOO]- 555.99760 203.4
[M+CH3COO]- 570.01325 229.3
[M+Na-2H]- 531.97407 198.4
[M]+ 510.99885 228.3
[M]- 510.99995 228.3
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.