CID 1949

Ro 48-8071

Structural Information

Molecular Formula
C23H27BrFNO2
SMILES
CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C
InChI
InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
InChIKey
CMYCCJYVZIMDFU-UHFFFAOYSA-N
Compound name
(4-bromophenyl)-[2-fluoro-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

35
References

57
Patents

447.1209 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.12818 203.6
[M+Na]+ 470.11012 211.0
[M-H]- 446.11362 211.2
[M+NH4]+ 465.15472 216.7
[M+K]+ 486.08406 197.9
[M+H-H2O]+ 430.11816 199.0
[M+HCOO]- 492.11910 222.2
[M+CH3COO]- 506.13475 233.2
[M+Na-2H]- 468.09557 203.0
[M]+ 447.12035 225.2
[M]- 447.12145 225.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe