CID 3049722

Bl-3069

Structural Information

Molecular Formula
C15H14ClNO2
SMILES
C1=CC=C(C=C1)[C@@H]2C3=C(C=CC(=C3)Cl)O[C@@H](O2)CN
InChI
InChI=1S/C15H14ClNO2/c16-11-6-7-13-12(8-11)15(19-14(9-17)18-13)10-4-2-1-3-5-10/h1-8,14-15H,9,17H2/t14-,15+/m0/s1
InChIKey
VKRXZWMCBCYSGU-LSDHHAIUSA-N
Compound name
[(2R,4R)-6-chloro-4-phenyl-4H-1,3-benzodioxin-2-yl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.07132 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.07860 162.6
[M+Na]+ 298.06054 171.1
[M-H]- 274.06404 170.8
[M+NH4]+ 293.10514 177.5
[M+K]+ 314.03448 167.7
[M+H-H2O]+ 258.06858 155.5
[M+HCOO]- 320.06952 177.8
[M+CH3COO]- 334.08517 174.6
[M+Na-2H]- 296.04599 169.2
[M]+ 275.07077 163.8
[M]- 275.07187 163.8
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.