CID 3049705

Bl-3681a

Structural Information

Molecular Formula
C18H19ClFNO2
SMILES
CC(C)NC[C@@H]1O[C@H](C2=C(O1)C=CC(=C2)Cl)C3=CC=CC=C3F
InChI
InChI=1S/C18H19ClFNO2/c1-11(2)21-10-17-22-16-8-7-12(19)9-14(16)18(23-17)13-5-3-4-6-15(13)20/h3-9,11,17-18,21H,10H2,1-2H3/t17-,18-/m0/s1
InChIKey
CWEDFDIHQCXXNR-ROUUACIJSA-N
Compound name
N-[[(2R,4R)-6-chloro-4-(2-fluorophenyl)-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

335.10883 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.11611 180.0
[M+Na]+ 358.09805 187.9
[M-H]- 334.10155 187.2
[M+NH4]+ 353.14265 192.9
[M+K]+ 374.07199 184.2
[M+H-H2O]+ 318.10609 171.5
[M+HCOO]- 380.10703 192.7
[M+CH3COO]- 394.12268 190.5
[M+Na-2H]- 356.08350 183.4
[M]+ 335.10828 182.0
[M]- 335.10938 182.0
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.