CID 215024

2,2'-((8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)imino)bisethanol maleate

Structural Information

Molecular Formula
C18H20ClNO2S
SMILES
C1C(C2=C(C=CC(=C2)Cl)SC3=CC=CC=C31)N(CCO)CCO
InChI
InChI=1S/C18H20ClNO2S/c19-14-5-6-18-15(12-14)16(20(7-9-21)8-10-22)11-13-3-1-2-4-17(13)23-18/h1-6,12,16,21-22H,7-11H2
InChIKey
GZOSEVKFRWLMFU-UHFFFAOYSA-N
Compound name
2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-(2-hydroxyethyl)amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.09033 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.09761 175.9
[M+Na]+ 372.07955 181.9
[M-H]- 348.08305 180.4
[M+NH4]+ 367.12415 191.0
[M+K]+ 388.05349 180.8
[M+H-H2O]+ 332.08759 171.4
[M+HCOO]- 394.08853 185.1
[M+CH3COO]- 408.10418 185.3
[M+Na-2H]- 370.06500 178.8
[M]+ 349.08978 177.2
[M]- 349.09088 177.2
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.