CID 2796006

1-(benzylamino)-3-(3,4-dimethylphenoxy)propan-2-ol

Structural Information

Molecular Formula
C18H23NO2
SMILES
CC1=C(C=C(C=C1)OCC(CNCC2=CC=CC=C2)O)C
InChI
InChI=1S/C18H23NO2/c1-14-8-9-18(10-15(14)2)21-13-17(20)12-19-11-16-6-4-3-5-7-16/h3-10,17,19-20H,11-13H2,1-2H3
InChIKey
HEFPHRMJPGVGHY-UHFFFAOYSA-N
Compound name
1-(benzylamino)-3-(3,4-dimethylphenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

1
Patents

285.17288 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.180156 169.0
[M+Na]+ 308.162098 174.0
[M-H]- 284.165604 173.9
[M+NH4]+ 303.206703 183.7
[M+K]+ 324.136038 169.9
[M+H-H2O]+ 268.170140 160.9
[M+HCOO]- 330.171081 191.0
[M+CH3COO]- 344.186731 203.6
[M+Na-2H]- 306.147546 172.2
[M]+ 285.17233142 169.9
[M]- 285.17342858 169.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe