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]+ 318.125536 176.4
[M+Na]+ 340.107478 183.2
[M-H]- 316.110984 184.6
[M+NH4]+ 335.152083 189.7
[M+K]+ 356.081418 180.0
[M+H-H2O]+ 300.115520 168.7
[M+HCOO]- 362.116461 190.2
[M+CH3COO]- 376.132111 187.2
[M+Na-2H]- 338.092926 181.1
[M]+ 317.11771142 179.0
[M]- 317.11880858 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.