CID 4381558

1-(4-bromophenyl)-3-(4-iodoanilino)-1-propanone

Structural Information

Molecular Formula
C15H13BrINO
SMILES
C1=CC(=CC=C1C(=O)CCNC2=CC=C(C=C2)I)Br
InChI
InChI=1S/C15H13BrINO/c16-12-3-1-11(2-4-12)15(19)9-10-18-14-7-5-13(17)6-8-14/h1-8,18H,9-10H2
InChIKey
BHBFXIUIYWYUCB-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(4-iodoanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.92252 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.92980 178.0
[M+Na]+ 451.91174 180.4
[M-H]- 427.91524 179.4
[M+NH4]+ 446.95634 190.6
[M+K]+ 467.88568 173.9
[M+H-H2O]+ 411.91978 172.2
[M+HCOO]- 473.92072 194.2
[M+CH3COO]- 487.93637 212.6
[M+Na-2H]- 449.89719 171.7
[M]+ 428.92197 192.3
[M]- 428.92307 192.3
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.