CID 54855

2-chloro-n,n-dimethyl-11h-dibenz(b,f)-1,4-oxathiepin-11-propanamine oxalate

Structural Information

Molecular Formula
C18H20ClNOS
SMILES
CN(C)CCCC1C2=C(C=CC(=C2)Cl)OC3=CC=CC=C3S1
InChI
InChI=1S/C18H20ClNOS/c1-20(2)11-5-8-17-14-12-13(19)9-10-15(14)21-16-6-3-4-7-18(16)22-17/h3-4,6-7,9-10,12,17H,5,8,11H2,1-2H3
InChIKey
ASDTYVRGZBFWPH-UHFFFAOYSA-N
Compound name
3-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

333.0954 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.10268 174.3
[M+Na]+ 356.08462 181.6
[M-H]- 332.08812 182.1
[M+NH4]+ 351.12922 190.3
[M+K]+ 372.05856 181.9
[M+H-H2O]+ 316.09266 169.1
[M+HCOO]- 378.09360 185.3
[M+CH3COO]- 392.10925 185.2
[M+Na-2H]- 354.07007 178.0
[M]+ 333.09485 178.0
[M]- 333.09595 178.0
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

patents stripe