CID 101461

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

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.03356 160.9
[M+Na]+ 340.01550 171.3
[M-H]- 316.01900 167.1
[M+NH4]+ 335.06010 179.1
[M+K]+ 355.98944 161.3
[M+H-H2O]+ 300.02354 159.2
[M+HCOO]- 362.02448 182.6
[M+CH3COO]- 376.04013 205.2
[M+Na-2H]- 338.00095 165.4
[M]+ 317.02573 184.5
[M]- 317.02683 184.5
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.