CID 3058324

1,2,4a,5-tetrahydro-9-chloro-7-phenyl-4h-(1,4)thiazino(4,3-a)(1,4)benzodiazepine

Structural Information

Molecular Formula
C18H17ClN2S
SMILES
C1CSCC2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
InChI
InChI=1S/C18H17ClN2S/c19-14-6-7-17-16(10-14)18(13-4-2-1-3-5-13)20-11-15-12-22-9-8-21(15)17/h1-7,10,15H,8-9,11-12H2
InChIKey
VVEZDSJZWQUMOP-UHFFFAOYSA-N
Compound name
9-chloro-7-phenyl-2,4,4a,5-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

328.0801 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.08738 173.5
[M+Na]+ 351.06932 188.2
[M+NH4]+ 346.11392 183.5
[M+K]+ 367.04326 177.5
[M-H]- 327.07282 179.1
[M+Na-2H]- 349.05477 181.4
[M]+ 328.07955 178.2
[M]- 328.08065 178.2
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

patents stripe