CID 3077610

Benzeneacetic acid, 4-bromo-alpha-(4-bromophenyl)-alpha-hydroxy-, 2-(1-piperidinyl)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C21H23Br2NO3
SMILES
C1CCN(CC1)CCOC(=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)27-15-14-24-12-2-1-3-13-24/h4-11,26H,1-3,12-15H2
InChIKey
WKWVOAMZRYBVKF-UHFFFAOYSA-N
Compound name
2-piperidin-1-ylethyl 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 192.9
[M+Na]+ 517.99368 197.7
[M-H]- 493.99718 200.5
[M+NH4]+ 513.03828 203.0
[M+K]+ 533.96762 182.8
[M+H-H2O]+ 478.00172 199.2
[M+HCOO]- 540.00266 201.1
[M+CH3COO]- 554.01831 227.5
[M+Na-2H]- 515.97913 195.0
[M]+ 495.00391 223.9
[M]- 495.00501 223.9
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.