CID 4586287

1-(4-bromophenyl)-3-(5-chloro-2-methoxyanilino)-1-propanone

Structural Information

Molecular Formula
C16H15BrClNO2
SMILES
COC1=C(C=C(C=C1)Cl)NCCC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C16H15BrClNO2/c1-21-16-7-6-13(18)10-14(16)19-9-8-15(20)11-2-4-12(17)5-3-11/h2-7,10,19H,8-9H2,1H3
InChIKey
UAOZJPRJHQDPMB-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(5-chloro-2-methoxyanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.99747 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.00475 174.0
[M+Na]+ 389.98669 185.0
[M-H]- 365.99019 182.9
[M+NH4]+ 385.03129 190.9
[M+K]+ 405.96063 171.3
[M+H-H2O]+ 349.99473 172.7
[M+HCOO]- 411.99567 191.2
[M+CH3COO]- 426.01132 212.4
[M+Na-2H]- 387.97214 178.4
[M]+ 366.99692 196.2
[M]- 366.99802 196.2
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.