CID 3067383

81320-48-1

Structural Information

Molecular Formula
C17H17Cl2NO2
SMILES
CN(C)CCC1C2=CC=CC=C2OC3=CC(=C(C=C3O1)Cl)Cl
InChI
InChI=1S/C17H17Cl2NO2/c1-20(2)8-7-15-11-5-3-4-6-14(11)21-16-9-12(18)13(19)10-17(16)22-15/h3-6,9-10,15H,7-8H2,1-2H3
InChIKey
MNBCMRZYZPGJJZ-UHFFFAOYSA-N
Compound name
2-(2,3-dichloro-6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.06363 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.07091 174.4
[M+Na]+ 360.05285 184.6
[M-H]- 336.05635 182.5
[M+NH4]+ 355.09745 189.4
[M+K]+ 376.02679 185.7
[M+H-H2O]+ 320.06089 169.0
[M+HCOO]- 382.06183 185.2
[M+CH3COO]- 396.07748 186.1
[M+Na-2H]- 358.03830 180.2
[M]+ 337.06308 179.4
[M]- 337.06418 179.4
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.