CID 29652

Ethylamine, 2-((3-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)oxy)-n,n-dimethyl-, maleate (1:1)

Structural Information

Molecular Formula
C18H20ClNOS
SMILES
CN(C)CCOC1CC2=C(C=C(C=C2)Cl)SC3=CC=CC=C13
InChI
InChI=1S/C18H20ClNOS/c1-20(2)9-10-21-16-11-13-7-8-14(19)12-18(13)22-17-6-4-3-5-15(16)17/h3-8,12,16H,9-11H2,1-2H3
InChIKey
ZXEISBGXCVBQBI-UHFFFAOYSA-N
Compound name
2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.0954 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.10268 173.8
[M+Na]+ 356.08462 180.9
[M-H]- 332.08812 180.9
[M+NH4]+ 351.12922 190.9
[M+K]+ 372.05856 180.3
[M+H-H2O]+ 316.09266 168.7
[M+HCOO]- 378.09360 185.6
[M+CH3COO]- 392.10925 184.6
[M+Na-2H]- 354.07007 177.0
[M]+ 333.09485 177.1
[M]- 333.09595 177.1
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.