CID 3077617

134871-17-3

Structural Information

Molecular Formula
C22H25Br2NO3
SMILES
C1CCCN(CC1)CCOC(=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)28-16-15-25-13-3-1-2-4-14-25/h5-12,27H,1-4,13-16H2
InChIKey
HOLANZRCVQWPSJ-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)ethyl 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 192.3
[M+Na]+ 532.00932 195.9
[M-H]- 508.01282 200.4
[M+NH4]+ 527.05392 201.5
[M+K]+ 547.98326 185.5
[M+H-H2O]+ 492.01736 198.7
[M+HCOO]- 554.01830 200.3
[M+CH3COO]- 568.03395 229.2
[M+Na-2H]- 529.99477 193.9
[M]+ 509.01955 219.4
[M]- 509.02065 219.4
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.