CID 956953

477334-14-8

Structural Information

Molecular Formula
C18H20BrNO
SMILES
CC(C)C1=CC=C(C=C1)NCCC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C18H20BrNO/c1-13(2)14-5-9-17(10-6-14)20-12-11-18(21)15-3-7-16(19)8-4-15/h3-10,13,20H,11-12H2,1-2H3
InChIKey
NMGFSQGJRIPVSB-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(4-propan-2-ylanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

345.0728 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.08008 176.0
[M+Na]+ 368.06202 184.1
[M-H]- 344.06552 184.3
[M+NH4]+ 363.10662 192.4
[M+K]+ 384.03596 171.7
[M+H-H2O]+ 328.07006 173.8
[M+HCOO]- 390.07100 195.6
[M+CH3COO]- 404.08665 212.4
[M+Na-2H]- 366.04747 179.0
[M]+ 345.07225 194.4
[M]- 345.07335 194.4
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.