CID 69196697

(1r)-2-(benzylamino)-1-(2,2-dimethyl-4h-1,3-benzodioxin-6-yl)ethanol

Structural Information

Molecular Formula
C19H23NO3
SMILES
CC1(OCC2=C(O1)C=CC(=C2)[C@H](CNCC3=CC=CC=C3)O)C
InChI
InChI=1S/C19H23NO3/c1-19(2)22-13-16-10-15(8-9-18(16)23-19)17(21)12-20-11-14-6-4-3-5-7-14/h3-10,17,20-21H,11-13H2,1-2H3/t17-/m0/s1
InChIKey
WHCHQYASVUJJIQ-KRWDZBQOSA-N
Compound name
(1R)-2-(benzylamino)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

313.1678 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.175076 176.1
[M+Na]+ 336.157018 181.3
[M-H]- 312.160524 183.0
[M+NH4]+ 331.201623 189.7
[M+K]+ 352.130958 179.7
[M+H-H2O]+ 296.165060 167.9
[M+HCOO]- 358.166001 192.9
[M+CH3COO]- 372.181651 207.1
[M+Na-2H]- 334.142466 182.4
[M]+ 313.16725142 176.3
[M]- 313.16834858 176.3
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.