CID 204790

1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-phenylpiperazine methanesulfonate

Structural Information

Molecular Formula
C24H24N2S
SMILES
C1CN(CCN1C2CC3=CC=CC=C3SC4=CC=CC=C24)C5=CC=CC=C5
InChI
InChI=1S/C24H24N2S/c1-2-9-20(10-3-1)25-14-16-26(17-15-25)22-18-19-8-4-6-12-23(19)27-24-13-7-5-11-21(22)24/h1-13,22H,14-18H2
InChIKey
YJYIZAFFTXOBSP-UHFFFAOYSA-N
Compound name
1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-phenylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.16602 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.17330 192.1
[M+Na]+ 395.15524 196.7
[M-H]- 371.15874 199.8
[M+NH4]+ 390.19984 202.6
[M+K]+ 411.12918 192.8
[M+H-H2O]+ 355.16328 182.6
[M+HCOO]- 417.16422 200.7
[M+CH3COO]- 431.17987 199.3
[M+Na-2H]- 393.14069 193.8
[M]+ 372.16547 185.2
[M]- 372.16657 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.