CID 54105

78110-21-1

Structural Information

Molecular Formula
C17H17ClN2OS
SMILES
CN(C)CCN1C2=C(C=C(C=C2)Cl)SC3=CC=CC=C3C1=O
InChI
InChI=1S/C17H17ClN2OS/c1-19(2)9-10-20-14-8-7-12(18)11-16(14)22-15-6-4-3-5-13(15)17(20)21/h3-8,11H,9-10H2,1-2H3
InChIKey
DDDCTVWVDSEGJA-UHFFFAOYSA-N
Compound name
2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzothiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.075 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08228 172.8
[M+Na]+ 355.06422 181.5
[M-H]- 331.06772 179.1
[M+NH4]+ 350.10882 188.9
[M+K]+ 371.03816 180.6
[M+H-H2O]+ 315.07226 166.5
[M+HCOO]- 377.07320 183.8
[M+CH3COO]- 391.08885 183.7
[M+Na-2H]- 353.04967 175.8
[M]+ 332.07445 175.9
[M]- 332.07555 175.9
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

No patent data available for this compound.