CID 44135

2-chloro-10-(3-dimethylaminopropyl)dibenzo(b,f)thiepin hydrochloride

Structural Information

Molecular Formula
C19H20ClNS
SMILES
CN(C)CCCC1=CC2=C(C=CC(=C2)Cl)SC3=CC=CC=C31
InChI
InChI=1S/C19H20ClNS/c1-21(2)11-5-6-14-12-15-13-16(20)9-10-18(15)22-19-8-4-3-7-17(14)19/h3-4,7-10,12-13H,5-6,11H2,1-2H3
InChIKey
LJQJGBITAHEYHB-UHFFFAOYSA-N
Compound name
3-(3-chlorobenzo[b][1]benzothiepin-6-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1005 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10778 174.3
[M+Na]+ 352.08972 182.2
[M-H]- 328.09322 181.7
[M+NH4]+ 347.13432 191.8
[M+K]+ 368.06366 180.6
[M+H-H2O]+ 312.09776 169.3
[M+HCOO]- 374.09870 186.9
[M+CH3COO]- 388.11435 185.4
[M+Na-2H]- 350.07517 177.7
[M]+ 329.09995 177.9
[M]- 329.10105 177.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe