CID 3077614

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

Structural Information

Molecular Formula
C20H21Br2NO4
SMILES
C1COCCN1CCOC(=O)C(C2=CC=C(C=C2)Br)(C3=CC=C(C=C3)Br)O
InChI
InChI=1S/C20H21Br2NO4/c21-17-5-1-15(2-6-17)20(25,16-3-7-18(22)8-4-16)19(24)27-14-11-23-9-12-26-13-10-23/h1-8,25H,9-14H2
InChIKey
SPQXLDDAFFQGGB-UHFFFAOYSA-N
Compound name
2-morpholin-4-ylethyl 2,2-bis(4-bromophenyl)-2-hydroxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.98373 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.99101 191.8
[M+Na]+ 519.97295 196.8
[M-H]- 495.97645 200.0
[M+NH4]+ 515.01755 200.8
[M+K]+ 535.94689 183.4
[M+H-H2O]+ 479.98099 198.0
[M+HCOO]- 541.98193 199.7
[M+CH3COO]- 555.99758 227.1
[M+Na-2H]- 517.95840 194.9
[M]+ 496.98318 224.1
[M]- 496.98428 224.1
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.