CID 3077619

134871-18-4

Structural Information

Molecular Formula
C23H27Br2NO3
SMILES
C1CCCN(CC1)CCCOC(=O)C(C2=CC=C(C=C2)Br)(C3=CC=C(C=C3)Br)O
InChI
InChI=1S/C23H27Br2NO3/c24-20-10-6-18(7-11-20)23(28,19-8-12-21(25)13-9-19)22(27)29-17-5-16-26-14-3-1-2-4-15-26/h6-13,28H,1-5,14-17H2
InChIKey
WLGIZXBYUSFXSC-UHFFFAOYSA-N
Compound name
3-(azepan-1-yl)propyl 2,2-bis(4-bromophenyl)-2-hydroxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.03577 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.04305 196.0
[M+Na]+ 546.02499 199.3
[M-H]- 522.02849 204.0
[M+NH4]+ 541.06959 204.8
[M+K]+ 561.99893 188.7
[M+H-H2O]+ 506.03303 202.3
[M+HCOO]- 568.03397 203.8
[M+CH3COO]- 582.04962 231.3
[M+Na-2H]- 544.01044 197.2
[M]+ 523.03522 223.4
[M]- 523.03632 223.4
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.