CID 50326

Vufb-10108

Structural Information

Molecular Formula
C18H20ClNS2
SMILES
CN(C)CCSC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C18H20ClNS2/c1-20(2)9-10-21-18-11-13-5-3-4-6-16(13)22-17-8-7-14(19)12-15(17)18/h3-8,12,18H,9-11H2,1-2H3
InChIKey
NVCDUOHNVZCSOM-UHFFFAOYSA-N
Compound name
2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)sulfanyl]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

349.07257 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.07985 173.7
[M+Na]+ 372.06179 185.9
[M+NH4]+ 367.10639 184.1
[M+K]+ 388.03573 174.4
[M-H]- 348.06529 179.1
[M+Na-2H]- 370.04724 180.0
[M]+ 349.07202 178.5
[M]- 349.07312 178.5
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