CID 44133

2-chloro-n,n-dimethyldibenzo(b,f)thiepin-10-ethanamine hydrochloride

Structural Information

Molecular Formula
C18H18ClNS
SMILES
CN(C)CCC1=CC2=C(C=CC(=C2)Cl)SC3=CC=CC=C31
InChI
InChI=1S/C18H18ClNS/c1-20(2)10-9-13-11-14-12-15(19)7-8-17(14)21-18-6-4-3-5-16(13)18/h3-8,11-12H,9-10H2,1-2H3
InChIKey
UENAMFGFTZTLNQ-UHFFFAOYSA-N
Compound name
2-(3-chlorobenzo[b][1]benzothiepin-6-yl)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.08484 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.09212 169.9
[M+Na]+ 338.07406 178.2
[M-H]- 314.07756 177.5
[M+NH4]+ 333.11866 188.0
[M+K]+ 354.04800 176.9
[M+H-H2O]+ 298.08210 165.1
[M+HCOO]- 360.08304 182.9
[M+CH3COO]- 374.09869 181.4
[M+Na-2H]- 336.05951 173.8
[M]+ 315.08429 173.2
[M]- 315.08539 173.2
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.