CID 5059870

58154-03-3

Structural Information

Molecular Formula
C15H13BrClNO
SMILES
C1=CC(=CC=C1C(=O)CCNC2=CC=C(C=C2)Cl)Br
InChI
InChI=1S/C15H13BrClNO/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
XSKRZUKYHPCWEG-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(4-chloroanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.9869 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.99418 167.1
[M+Na]+ 359.97612 178.0
[M-H]- 335.97962 175.9
[M+NH4]+ 355.02072 185.0
[M+K]+ 375.95006 163.8
[M+H-H2O]+ 319.98416 166.2
[M+HCOO]- 381.98510 184.5
[M+CH3COO]- 396.00075 206.7
[M+Na-2H]- 357.96157 172.7
[M]+ 336.98635 187.4
[M]- 336.98745 187.4
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.