CID 204792

10-(4-benzylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C25H26N2S
SMILES
C1CN(CCN1CC2=CC=CC=C2)C3CC4=CC=CC=C4SC5=CC=CC=C35
InChI
InChI=1S/C25H26N2S/c1-2-8-20(9-3-1)19-26-14-16-27(17-15-26)23-18-21-10-4-6-12-24(21)28-25-13-7-5-11-22(23)25/h1-13,23H,14-19H2
InChIKey
CBLDJFCDVABZPD-UHFFFAOYSA-N
Compound name
1-benzyl-4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.18167 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18895 196.1
[M+Na]+ 409.17089 200.3
[M-H]- 385.17439 203.6
[M+NH4]+ 404.21549 206.0
[M+K]+ 425.14483 196.1
[M+H-H2O]+ 369.17893 186.4
[M+HCOO]- 431.17987 204.4
[M+CH3COO]- 445.19552 202.9
[M+Na-2H]- 407.15634 197.3
[M]+ 386.18112 189.4
[M]- 386.18222 189.4
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.