CID 152358

2-[tert-butyl(phenylmethyl)amino]-1-[4-hydroxy-3-(hydroxymethyl)phenyl] hydrochloride

Structural Information

Molecular Formula
C20H25NO3
SMILES
CC(C)(C)N(CC1=CC=CC=C1)CC(=O)C2=CC(=C(C=C2)O)CO
InChI
InChI=1S/C20H25NO3/c1-20(2,3)21(12-15-7-5-4-6-8-15)13-19(24)16-9-10-18(23)17(11-16)14-22/h4-11,22-23H,12-14H2,1-3H3
InChIKey
OCLIQASIQHOWRE-UHFFFAOYSA-N
Compound name
2-[benzyl(tert-butyl)amino]-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

327.18344 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.19072 179.8
[M+Na]+ 350.17266 184.2
[M-H]- 326.17616 184.8
[M+NH4]+ 345.21726 192.6
[M+K]+ 366.14660 181.0
[M+H-H2O]+ 310.18070 172.0
[M+HCOO]- 372.18164 198.9
[M+CH3COO]- 386.19729 211.6
[M+Na-2H]- 348.15811 181.7
[M]+ 327.18289 181.0
[M]- 327.18399 181.0
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