CID 6020191

882079-32-5

Structural Information

Molecular Formula
C15H11BrINO
SMILES
C1=CC(=CC(=C1)Br)/C=C/C(=O)NC2=CC(=CC=C2)I
InChI
InChI=1S/C15H11BrINO/c16-12-4-1-3-11(9-12)7-8-15(19)18-14-6-2-5-13(17)10-14/h1-10H,(H,18,19)/b8-7+
InChIKey
WAFLTSFCIIEOIC-BQYQJAHWSA-N
Compound name
(E)-3-(3-bromophenyl)-N-(3-iodophenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.90686 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.91414 176.3
[M+Na]+ 449.89608 179.2
[M-H]- 425.89958 177.9
[M+NH4]+ 444.94068 189.0
[M+K]+ 465.87002 172.2
[M+H-H2O]+ 409.90412 170.7
[M+HCOO]- 471.90506 192.8
[M+CH3COO]- 485.92071 210.8
[M+Na-2H]- 447.88153 170.1
[M]+ 426.90631 189.9
[M]- 426.90741 189.9
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.