CID 13196282

89011-42-7

Structural Information

Molecular Formula
C18H21ClN2OS2
SMILES
C1CN(CCN1CCO)C2CC3=C(C=CC(=C3)Cl)SC4=C2C=CS4
InChI
InChI=1S/C18H21ClN2OS2/c19-14-1-2-17-13(11-14)12-16(15-3-10-23-18(15)24-17)21-6-4-20(5-7-21)8-9-22/h1-3,10-11,16,22H,4-9,12H2
InChIKey
GWZYCFFLVFLIDD-UHFFFAOYSA-N
Compound name
2-[4-(7-chloro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.07837 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.08565 186.1
[M+Na]+ 403.06759 192.9
[M-H]- 379.07109 190.3
[M+NH4]+ 398.11219 199.6
[M+K]+ 419.04153 189.5
[M+H-H2O]+ 363.07563 179.9
[M+HCOO]- 425.07657 186.0
[M+CH3COO]- 439.09222 193.8
[M+Na-2H]- 401.05304 183.4
[M]+ 380.07782 184.0
[M]- 380.07892 184.0
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.