CID 5224359

11-(4-(2-ethoxyethyl)piperazino)-6,11-dihydrodibenzo(b,e)thiepin oxalate

Structural Information

Molecular Formula
C22H28N2OS
SMILES
CCOCCN1CCN(CC1)C2C3=CC=CC=C3CSC4=CC=CC=C24
InChI
InChI=1S/C22H28N2OS/c1-2-25-16-15-23-11-13-24(14-12-23)22-19-8-4-3-7-18(19)17-26-21-10-6-5-9-20(21)22/h3-10,22H,2,11-17H2,1H3
InChIKey
ZGIUFOVBQWVHDX-UHFFFAOYSA-N
Compound name
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

368.19223 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.19951 189.0
[M+Na]+ 391.18145 192.5
[M-H]- 367.18495 193.7
[M+NH4]+ 386.22605 200.0
[M+K]+ 407.15539 190.2
[M+H-H2O]+ 351.18949 179.9
[M+HCOO]- 413.19043 197.1
[M+CH3COO]- 427.20608 196.1
[M+Na-2H]- 389.16690 189.7
[M]+ 368.19168 185.2
[M]- 368.19278 185.2
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.