CID 3046432

7-(2-hydroxy-3-methylaminopropoxy)-2,2-dimethyl-4-phenylchroman hydrochloride

Structural Information

Molecular Formula
C21H27NO3
SMILES
CC1(CC(C2=C(O1)C=C(C=C2)OCC(CNC)O)C3=CC=CC=C3)C
InChI
InChI=1S/C21H27NO3/c1-21(2)12-19(15-7-5-4-6-8-15)18-10-9-17(11-20(18)25-21)24-14-16(23)13-22-3/h4-11,16,19,22-23H,12-14H2,1-3H3
InChIKey
BGDUYVJNHQBJAK-UHFFFAOYSA-N
Compound name
1-[(2,2-dimethyl-4-phenyl-3,4-dihydrochromen-7-yl)oxy]-3-(methylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

341.1991 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.206376 183.9
[M+Na]+ 364.188318 188.9
[M-H]- 340.191824 190.1
[M+NH4]+ 359.232923 197.9
[M+K]+ 380.162258 186.0
[M+H-H2O]+ 324.196360 175.5
[M+HCOO]- 386.197301 200.9
[M+CH3COO]- 400.212951 214.0
[M+Na-2H]- 362.173766 187.9
[M]+ 341.19855142 184.5
[M]- 341.19964858 184.5
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