CID 3049701

Bl-3168

Structural Information

Molecular Formula
C16H16ClNO2
SMILES
CNC[C@@H]1O[C@@H](C2=C(O1)C=CC(=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C16H16ClNO2/c1-18-10-15-19-14-8-7-12(17)9-13(14)16(20-15)11-5-3-2-4-6-11/h2-9,15-16,18H,10H2,1H3/t15-,16+/m0/s1
InChIKey
MUOQTHFILWXJAA-JKSUJKDBSA-N
Compound name
1-[(2R,4R)-6-chloro-4-phenyl-4H-1,3-benzodioxin-2-yl]-N-methylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

289.08694 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.09422 166.6
[M+Na]+ 312.07616 174.7
[M-H]- 288.07966 175.1
[M+NH4]+ 307.12076 181.3
[M+K]+ 328.05010 171.4
[M+H-H2O]+ 272.08420 159.3
[M+HCOO]- 334.08514 182.1
[M+CH3COO]- 348.10079 178.5
[M+Na-2H]- 310.06161 173.7
[M]+ 289.08639 169.1
[M]- 289.08749 169.1
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.