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 199.0
[M+Na]+ 457.11456 202.4
[M-H]- 433.11806 204.2
[M+NH4]+ 452.15916 211.5
[M+K]+ 473.08850 200.9
[M+H-H2O]+ 417.12260 193.0
[M+HCOO]- 479.12354 203.9
[M+CH3COO]- 493.13919 206.1
[M+Na-2H]- 455.10001 199.1
[M]+ 434.12479 202.1
[M]- 434.12589 202.1
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.