CID 3049703

Bl-3396

Structural Information

Molecular Formula
C18H20ClNO2
SMILES
CC(C)NC[C@@H]1O[C@@H](C2=C(O1)C=CC(=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C18H20ClNO2/c1-12(2)20-11-17-21-16-9-8-14(19)10-15(16)18(22-17)13-6-4-3-5-7-13/h3-10,12,17-18,20H,11H2,1-2H3/t17-,18+/m0/s1
InChIKey
IUNIZMFEVHJJKL-ZWKOTPCHSA-N
Compound name
N-[[(2R,4R)-6-chloro-4-phenyl-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

317.11826 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.12554 176.4
[M+Na]+ 340.10748 183.2
[M-H]- 316.11098 184.6
[M+NH4]+ 335.15208 189.7
[M+K]+ 356.08142 180.0
[M+H-H2O]+ 300.11552 168.7
[M+HCOO]- 362.11646 190.2
[M+CH3COO]- 376.13211 187.2
[M+Na-2H]- 338.09293 181.1
[M]+ 317.11771 179.0
[M]- 317.11881 179.0
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.