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 173.7
[M+Na]+ 351.06932 181.7
[M-H]- 327.07282 179.4
[M+NH4]+ 346.11392 187.6
[M+K]+ 367.04326 178.4
[M+H-H2O]+ 311.07736 165.6
[M+HCOO]- 373.07830 180.2
[M+CH3COO]- 387.09395 183.1
[M+Na-2H]- 349.05477 177.0
[M]+ 328.07955 170.9
[M]- 328.08065 170.9
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