CID 3077612

134871-14-0

Structural Information

Molecular Formula
C22H25Br2NO3
SMILES
C1CCN(CC1)CCCOC(=O)C(C2=CC=C(C=C2)Br)(C3=CC=C(C=C3)Br)O
InChI
InChI=1S/C22H25Br2NO3/c23-19-9-5-17(6-10-19)22(27,18-7-11-20(24)12-8-18)21(26)28-16-4-15-25-13-2-1-3-14-25/h5-12,27H,1-4,13-16H2
InChIKey
AMKPTBGZVQJWOK-UHFFFAOYSA-N
Compound name
3-piperidin-1-ylpropyl 2,2-bis(4-bromophenyl)-2-hydroxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.0201 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.02738 196.8
[M+Na]+ 532.00932 201.2
[M-H]- 508.01282 204.2
[M+NH4]+ 527.05392 206.5
[M+K]+ 547.98326 186.1
[M+H-H2O]+ 492.01736 202.9
[M+HCOO]- 554.01830 204.7
[M+CH3COO]- 568.03395 229.7
[M+Na-2H]- 529.99477 198.5
[M]+ 509.01955 228.0
[M]- 509.02065 228.0
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.