CID 3072814

2-bromo-n-(2,6-diethylphenyl)-6,11-dihydrodibenz(b,e)oxepin-11-carboxamide

Structural Information

Molecular Formula
C25H24BrNO2
SMILES
CCC1=C(C(=CC=C1)CC)NC(=O)C2C3=CC=CC=C3COC4=C2C=C(C=C4)Br
InChI
InChI=1S/C25H24BrNO2/c1-3-16-9-7-10-17(4-2)24(16)27-25(28)23-20-11-6-5-8-18(20)15-29-22-13-12-19(26)14-21(22)23/h5-14,23H,3-4,15H2,1-2H3,(H,27,28)
InChIKey
VXSXFLVYOPASDD-UHFFFAOYSA-N
Compound name
2-bromo-N-(2,6-diethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

449.09903 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.10631 205.0
[M+Na]+ 472.08825 213.0
[M-H]- 448.09175 216.5
[M+NH4]+ 467.13285 217.8
[M+K]+ 488.06219 206.1
[M+H-H2O]+ 432.09629 203.9
[M+HCOO]- 494.09723 220.3
[M+CH3COO]- 508.11288 215.2
[M+Na-2H]- 470.07370 208.1
[M]+ 449.09848 221.2
[M]- 449.09958 221.2
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