CID 101461

91802-17-4

Structural Information

Molecular Formula

C₁₂H₁₆BrNO₄

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)NCCBr

InChI

InChI=1S/C12H16BrNO4/c1-16-9-6-8(12(15)14-5-4-13)7-10(17-2)11(9)18-3/h6-7H,4-5H2,1-3H3,(H,14,15)

InChIKey

ZIKOLQUACPNRLJ-UHFFFAOYSA-N

Compound name

N-(2-bromoethyl)-3,4,5-trimethoxybenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 317.02628 Da
Monoisotopic Mass: 1.9
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]+	318.033556	160.9
[M+Na]+	340.015498	171.3
[M-H]-	316.019004	167.1
[M+NH4]+	335.060103	179.1
[M+K]+	355.989438	161.3
[M+H-H2O]+	300.023540	159.2
[M+HCOO]-	362.024481	182.6
[M+CH3COO]-	376.040131	205.2
[M+Na-2H]-	338.000946	165.4
[M]+	317.02573142	184.5
[M]-	317.02682858	184.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.