CID 3042425

1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(2-pyridinyl)piperazine maleate (1:2)

Structural Information

Molecular Formula
C23H23N3S
SMILES
C1CN(CCN1C2CC3=CC=CC=C3SC4=CC=CC=C24)C5=CC=CC=N5
InChI
InChI=1S/C23H23N3S/c1-3-9-21-18(7-1)17-20(19-8-2-4-10-22(19)27-21)25-13-15-26(16-14-25)23-11-5-6-12-24-23/h1-12,20H,13-17H2
InChIKey
ZCMHDZBCJBCOSI-UHFFFAOYSA-N
Compound name
1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.16125 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.16853 192.0
[M+Na]+ 396.15047 197.3
[M-H]- 372.15397 198.6
[M+NH4]+ 391.19507 201.2
[M+K]+ 412.12441 193.1
[M+H-H2O]+ 356.15851 181.2
[M+HCOO]- 418.15945 199.7
[M+CH3COO]- 432.17510 198.9
[M+Na-2H]- 394.13592 194.2
[M]+ 373.16070 185.2
[M]- 373.16180 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.