CID 22107

Thiazesim hydrochloride

Structural Information

Molecular Formula
C19H22N2OS
SMILES
CN(C)CCN1C(=O)CC(SC2=CC=CC=C21)C3=CC=CC=C3
InChI
InChI=1S/C19H22N2OS/c1-20(2)12-13-21-16-10-6-7-11-17(16)23-18(14-19(21)22)15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3
InChIKey
QJJXOEFWXSQISU-UHFFFAOYSA-N
Compound name
5-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1766
Patents

326.1453 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15258 177.1
[M+Na]+ 349.13452 181.7
[M-H]- 325.13802 184.8
[M+NH4]+ 344.17912 190.7
[M+K]+ 365.10846 181.9
[M+H-H2O]+ 309.14256 169.2
[M+HCOO]- 371.14350 191.7
[M+CH3COO]- 385.15915 186.7
[M+Na-2H]- 347.11997 178.2
[M]+ 326.14475 175.7
[M]- 326.14585 175.7
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