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]+ 333.082276 172.8
[M+Na]+ 355.064218 181.5
[M-H]- 331.067724 179.1
[M+NH4]+ 350.108823 188.9
[M+K]+ 371.038158 180.6
[M+H-H2O]+ 315.072260 166.5
[M+HCOO]- 377.073201 183.8
[M+CH3COO]- 391.088851 183.7
[M+Na-2H]- 353.049666 175.8
[M]+ 332.07445142 175.9
[M]- 332.07554858 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.