CID 3044590

1-piperazineethanol, 4-(10,11-dihydro-2-(methylthio)dibenzo(b,f)thiepin-10-yl)-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C21H26N2OS2
SMILES
CSC1=CC2=C(C=C1)SC3=CC=CC=C3C(C2)N4CCN(CC4)CCO
InChI
InChI=1S/C21H26N2OS2/c1-25-17-6-7-20-16(14-17)15-19(18-4-2-3-5-21(18)26-20)23-10-8-22(9-11-23)12-13-24/h2-7,14,19,24H,8-13,15H2,1H3
InChIKey
PAEZKSLWEVITJZ-UHFFFAOYSA-N
Compound name
2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.14865 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.155926 189.6
[M+Na]+ 409.137868 193.5
[M-H]- 385.141374 192.8
[M+NH4]+ 404.182473 199.8
[M+K]+ 425.111808 190.5
[M+H-H2O]+ 369.145910 182.1
[M+HCOO]- 431.146851 191.7
[M+CH3COO]- 445.162501 195.8
[M+Na-2H]- 407.123316 188.9
[M]+ 386.14810142 185.3
[M]- 386.14919858 185.3
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.