CID 10096164

Chembl129612

Structural Information

Molecular Formula
C25H26BrNO3
SMILES
CN(C)CC1CCC/C(=C\C2=CC=C(C=C2)OC(=O)/C=C/C3=CC=C(C=C3)Br)/C1=O
InChI
InChI=1S/C25H26BrNO3/c1-27(2)17-21-5-3-4-20(25(21)29)16-19-8-13-23(14-9-19)30-24(28)15-10-18-6-11-22(26)12-7-18/h6-16,21H,3-5,17H2,1-2H3/b15-10+,20-16+
InChIKey
UBPOKGSPUNCFQH-XRSREISPSA-N
Compound name
[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

467.10962 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.11690 206.8
[M+Na]+ 490.09884 212.7
[M-H]- 466.10234 218.1
[M+NH4]+ 485.14344 218.6
[M+K]+ 506.07278 200.1
[M+H-H2O]+ 450.10688 202.8
[M+HCOO]- 512.10782 223.5
[M+CH3COO]- 526.12347 233.5
[M+Na-2H]- 488.08429 204.9
[M]+ 467.10907 223.7
[M]- 467.11017 223.7
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

No patent data available for this compound.