CID 44125

Dibenzo(b,f)thiepin-10(11h)-one, 8-chloro-11-(3-(dimethylamino)propyl)-, hydrochloride

Structural Information

Molecular Formula
C19H20ClNOS
SMILES
CN(C)CCCC1C2=CC=CC=C2SC3=C(C1=O)C=C(C=C3)Cl
InChI
InChI=1S/C19H20ClNOS/c1-21(2)11-5-7-15-14-6-3-4-8-17(14)23-18-10-9-13(20)12-16(18)19(15)22/h3-4,6,8-10,12,15H,5,7,11H2,1-2H3
InChIKey
TZLFPNRRKCIOCW-UHFFFAOYSA-N
Compound name
3-chloro-6-[3-(dimethylamino)propyl]-6H-benzo[b][1]benzothiepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.0954 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.10268 177.6
[M+Na]+ 368.08462 185.3
[M-H]- 344.08812 184.9
[M+NH4]+ 363.12922 194.5
[M+K]+ 384.05856 184.2
[M+H-H2O]+ 328.09266 172.6
[M+HCOO]- 390.09360 189.2
[M+CH3COO]- 404.10925 188.3
[M+Na-2H]- 366.07007 179.6
[M]+ 345.09485 180.9
[M]- 345.09595 180.9
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