CID 206234

Piperazine, 1-(10,11-dihydro-8-(2-pyridinyloxy)dibenzo(b,f)thiepin-10-yl)-4-methyl-, (z)-2-butenedioate, hydrate (2:4:1)

Structural Information

Molecular Formula
C24H25N3OS
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)OC5=CC=CC=N5
InChI
InChI=1S/C24H25N3OS/c1-26-12-14-27(15-13-26)21-16-18-6-2-3-7-22(18)29-23-10-9-19(17-20(21)23)28-24-8-4-5-11-25-24/h2-11,17,21H,12-16H2,1H3
InChIKey
QLDNWJHMBDMZIH-UHFFFAOYSA-N
Compound name
1-methyl-4-(3-pyridin-2-yloxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.17184 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.179116 200.0
[M+Na]+ 426.161058 205.3
[M-H]- 402.164564 206.8
[M+NH4]+ 421.205663 208.1
[M+K]+ 442.134998 201.9
[M+H-H2O]+ 386.169100 189.0
[M+HCOO]- 448.170041 207.5
[M+CH3COO]- 462.185691 206.6
[M+Na-2H]- 424.146506 201.2
[M]+ 403.17129142 195.2
[M]- 403.17238858 195.2
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.