CID 104191515

3-bromo-n-[(2,4-dimethoxyphenyl)methyl]propanamide

Structural Information

Molecular Formula
C12H16BrNO3
SMILES
COC1=CC(=C(C=C1)CNC(=O)CCBr)OC
InChI
InChI=1S/C12H16BrNO3/c1-16-10-4-3-9(11(7-10)17-2)8-14-12(15)5-6-13/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)
InChIKey
ZJSRKXXWAINJSU-UHFFFAOYSA-N
Compound name
3-bromo-N-[(2,4-dimethoxyphenyl)methyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.03137 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.038646 159.3
[M+Na]+ 324.020588 169.1
[M-H]- 300.024094 165.2
[M+NH4]+ 319.065193 178.0
[M+K]+ 339.994528 158.4
[M+H-H2O]+ 284.028630 157.7
[M+HCOO]- 346.029571 180.9
[M+CH3COO]- 360.045221 202.1
[M+Na-2H]- 322.006036 164.4
[M]+ 301.03082142 181.2
[M]- 301.03191858 181.2
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.