CID 16351

Clothiapine

Structural Information

Molecular Formula
C18H18ClN3S
SMILES
CN1CCN(CC1)C2=NC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
InChIKey
KAAZGXDPUNNEFN-UHFFFAOYSA-N
Compound name
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

72
References

3436
Patents

343.091 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.09828 178.4
[M+Na]+ 366.08022 187.4
[M-H]- 342.08372 183.1
[M+NH4]+ 361.12482 190.8
[M+K]+ 382.05416 184.0
[M+H-H2O]+ 326.08826 168.9
[M+HCOO]- 388.08920 183.6
[M+CH3COO]- 402.10485 187.3
[M+Na-2H]- 364.06567 180.9
[M]+ 343.09045 176.2
[M]- 343.09155 176.2
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