CID 207633

1-piperazinepropanol, 4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, propanoate (ester), (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C25H32N2O2S2
SMILES
CCC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC
InChI
InChI=1S/C25H32N2O2S2/c1-3-25(28)29-16-6-11-26-12-14-27(15-13-26)22-17-19-7-4-5-8-23(19)31-24-10-9-20(30-2)18-21(22)24/h4-5,7-10,18,22H,3,6,11-17H2,1-2H3
InChIKey
RYKVAIBJZCEJPT-UHFFFAOYSA-N
Compound name
3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.19052 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.19780 208.0
[M+Na]+ 479.17974 210.1
[M-H]- 455.18324 211.7
[M+NH4]+ 474.22434 215.8
[M+K]+ 495.15368 207.8
[M+H-H2O]+ 439.18778 199.5
[M+HCOO]- 501.18872 209.5
[M+CH3COO]- 515.20437 212.9
[M+Na-2H]- 477.16519 205.3
[M]+ 456.18997 206.5
[M]- 456.19107 206.5
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.