CID 55809

Benzyl alcohol, alpha-((((3,4-dimethoxyphenyl)methyl)amino)methyl)-3-hydroxy-, hydrochloride

Structural Information

Molecular Formula
C17H21NO4
SMILES
COC1=C(C=C(C=C1)CNCC(C2=CC(=CC=C2)O)O)OC
InChI
InChI=1S/C17H21NO4/c1-21-16-7-6-12(8-17(16)22-2)10-18-11-15(20)13-4-3-5-14(19)9-13/h3-9,15,18-20H,10-11H2,1-2H3
InChIKey
NWTUHXAYJQGRRC-UHFFFAOYSA-N
Compound name
3-[2-[(3,4-dimethoxyphenyl)methylamino]-1-hydroxyethyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.14706 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15434 170.5
[M+Na]+ 326.13628 176.0
[M-H]- 302.13978 174.5
[M+NH4]+ 321.18088 183.7
[M+K]+ 342.11022 172.8
[M+H-H2O]+ 286.14432 162.4
[M+HCOO]- 348.14526 191.6
[M+CH3COO]- 362.16091 203.8
[M+Na-2H]- 324.12173 173.1
[M]+ 303.14651 172.4
[M]- 303.14761 172.4
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.