CID 11254260

2-[benzyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone

Structural Information

Molecular Formula
C16H17NO3
SMILES
CN(CC1=CC=CC=C1)CC(=O)C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C16H17NO3/c1-17(10-12-5-3-2-4-6-12)11-16(20)13-7-8-14(18)15(19)9-13/h2-9,18-19H,10-11H2,1H3
InChIKey
LVERDXLUFRHUKR-UHFFFAOYSA-N
Compound name
2-[benzyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

271.12085 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.128126 162.0
[M+Na]+ 294.110068 167.7
[M-H]- 270.113574 167.4
[M+NH4]+ 289.154673 177.0
[M+K]+ 310.084008 164.7
[M+H-H2O]+ 254.118110 154.2
[M+HCOO]- 316.119051 184.0
[M+CH3COO]- 330.134701 199.9
[M+Na-2H]- 292.095516 165.0
[M]+ 271.12030142 162.3
[M]- 271.12139858 162.3
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

patents stripe