CID 46932910

Pd174696

Structural Information

Molecular Formula

C₁₇H₁₆BrNO₃

SMILES

C1=CC(=CC=C1CCNC(=O)/C=C/C2=CC(=C(C=C2)O)O)Br

InChI

InChI=1S/C17H16BrNO3/c18-14-5-1-12(2-6-14)9-10-19-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,20-21H,9-10H2,(H,19,22)/b8-4+

InChIKey

QIQBGDXOXRDDBP-XBXARRHUSA-N

Compound name

(E)-N-[2-(4-bromophenyl)ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 361.03137 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	362.03865	175.9
[M+Na]+	384.02059	184.7
[M-H]-	360.02409	182.1
[M+NH4]+	379.06519	190.6
[M+K]+	399.99453	171.0
[M+H-H2O]+	344.02863	173.8
[M+HCOO]-	406.02957	194.5
[M+CH3COO]-	420.04522	207.5
[M+Na-2H]-	382.00604	179.1
[M]+	361.03082	193.2
[M]-	361.03192	193.2

Literature stripe

literature stripe

Patent stripe

patents stripe