CID 68400313

540729-12-2

Structural Information

Molecular Formula
C16H19NO2
SMILES
CC1=C(C=CC(=C1)O)O[C@H](CCN)C2=CC=CC=C2
InChI
InChI=1S/C16H19NO2/c1-12-11-14(18)7-8-15(12)19-16(9-10-17)13-5-3-2-4-6-13/h2-8,11,16,18H,9-10,17H2,1H3/t16-/m1/s1
InChIKey
RDBXJTRXTFVOGY-MRXNPFEDSA-N
Compound name
4-[(1R)-3-amino-1-phenylpropoxy]-3-methylphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

257.14157 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.148846 160.5
[M+Na]+ 280.130788 166.4
[M-H]- 256.134294 165.3
[M+NH4]+ 275.175393 176.1
[M+K]+ 296.104728 162.4
[M+H-H2O]+ 240.138830 152.9
[M+HCOO]- 302.139771 182.5
[M+CH3COO]- 316.155421 197.0
[M+Na-2H]- 278.116236 163.7
[M]+ 257.14102142 159.7
[M]- 257.14211858 159.7
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