CID 3079212

Brn 4569395

Structural Information

Molecular Formula
C22H27ClN2OS2
SMILES
CCN(CC)CCNC(=O)CSC1CC2=C(C=CC(=C2)Cl)SC3=CC=CC=C13
InChI
InChI=1S/C22H27ClN2OS2/c1-3-25(4-2)12-11-24-22(26)15-27-21-14-16-13-17(23)9-10-19(16)28-20-8-6-5-7-18(20)21/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3,(H,24,26)
InChIKey
QBTNOQOPZZOFCJ-UHFFFAOYSA-N
Compound name
2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.12534 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.13262 195.8
[M+Na]+ 457.11456 205.2
[M+NH4]+ 452.15916 204.2
[M+K]+ 473.08850 194.4
[M-H]- 433.11806 200.2
[M+Na-2H]- 455.10001 200.3
[M]+ 434.12479 199.6
[M]- 434.12589 199.6
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.