CID 10692961

Chembl129071

Structural Information

Molecular Formula
C22H19BrO3
SMILES
C1CCC(=O)/C(=C/C2=CC=C(C=C2)OC(=O)/C=C/C3=CC=C(C=C3)Br)/C1
InChI
InChI=1S/C22H19BrO3/c23-19-10-5-16(6-11-19)9-14-22(25)26-20-12-7-17(8-13-20)15-18-3-1-2-4-21(18)24/h5-15H,1-4H2/b14-9+,18-15+
InChIKey
JFFGVEXEDUAXQE-ZUJOODJSSA-N
Compound name
[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

410.05176 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.05904 191.0
[M+Na]+ 433.04098 198.3
[M-H]- 409.04448 201.6
[M+NH4]+ 428.08558 204.7
[M+K]+ 449.01492 185.2
[M+H-H2O]+ 393.04902 188.5
[M+HCOO]- 455.04996 207.6
[M+CH3COO]- 469.06561 216.4
[M+Na-2H]- 431.02643 191.7
[M]+ 410.05121 206.3
[M]- 410.05231 206.3
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.