CID 22047

Metiapine

Structural Information

Molecular Formula
C19H21N3S
SMILES
CC1=CC2=C(C=C1)SC3=CC=CC=C3N=C2N4CCN(CC4)C
InChI
InChI=1S/C19H21N3S/c1-14-7-8-17-15(13-14)19(22-11-9-21(2)10-12-22)20-16-5-3-4-6-18(16)23-17/h3-8,13H,9-12H2,1-2H3
InChIKey
IOEPXYJOHIZYGQ-UHFFFAOYSA-N
Compound name
8-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

836
Patents

323.14563 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.15291 177.9
[M+Na]+ 346.13485 185.3
[M-H]- 322.13835 182.9
[M+NH4]+ 341.17945 190.2
[M+K]+ 362.10879 182.6
[M+H-H2O]+ 306.14289 168.6
[M+HCOO]- 368.14383 187.0
[M+CH3COO]- 382.15948 186.7
[M+Na-2H]- 344.12030 180.2
[M]+ 323.14508 174.2
[M]- 323.14618 174.2
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