CID 54742

Pentiapine maleate

Structural Information

Molecular Formula
C15H17N5S
SMILES
CN1CCN(CC1)C2=NC3=CC=CC=C3SC4=NC=CN24
InChI
InChI=1S/C15H17N5S/c1-18-8-10-19(11-9-18)14-17-12-4-2-3-5-13(12)21-15-16-6-7-20(14)15/h2-7H,8-11H2,1H3
InChIKey
FACMWMBWGSPRKO-UHFFFAOYSA-N
Compound name
5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

470
Patents

299.12045 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12773 170.4
[M+Na]+ 322.10967 179.3
[M-H]- 298.11317 173.7
[M+NH4]+ 317.15427 182.7
[M+K]+ 338.08361 176.6
[M+H-H2O]+ 282.11771 159.5
[M+HCOO]- 344.11865 179.4
[M+CH3COO]- 358.13430 179.5
[M+Na-2H]- 320.09512 171.8
[M]+ 299.11990 167.2
[M]- 299.12100 167.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe