CID 2053219

Benzeneacetic acid, 4-bromo-alpha-(4-bromophenyl)-alpha-hydroxy-, 3-(1-pyrrolidinyl)propyl ester, hydrochloride

Structural Information

Molecular Formula
C21H23Br2NO3
SMILES
C1CCN(C1)CCCOC(=O)C(C2=CC=C(C=C2)Br)(C3=CC=C(C=C3)Br)O
InChI
InChI=1S/C21H23Br2NO3/c22-18-8-4-16(5-9-18)21(26,17-6-10-19(23)11-7-17)20(25)27-15-3-14-24-12-1-2-13-24/h4-11,26H,1-3,12-15H2
InChIKey
JBEOPTWBABWKMP-UHFFFAOYSA-N
Compound name
3-pyrrolidin-1-ylpropyl 2,2-bis(4-bromophenyl)-2-hydroxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.00446 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.01174 197.3
[M+Na]+ 517.99368 203.3
[M-H]- 493.99718 205.6
[M+NH4]+ 513.03828 209.2
[M+K]+ 533.96762 188.3
[M+H-H2O]+ 478.00172 204.0
[M+HCOO]- 540.00266 207.4
[M+CH3COO]- 554.01831 227.0
[M+Na-2H]- 515.97913 198.0
[M]+ 495.00391 230.0
[M]- 495.00501 230.0
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.