CID 29490

Brn 1226570

Structural Information

Molecular Formula
C17H17ClN2O3S
SMILES
CN(C)CCN1C2=C(C=C(C=C2)Cl)S(=O)(=O)C3=CC=CC=C3C1=O
InChI
InChI=1S/C17H17ClN2O3S/c1-19(2)9-10-20-14-8-7-12(18)11-16(14)24(22,23)15-6-4-3-5-13(15)17(20)21/h3-8,11H,9-10H2,1-2H3
InChIKey
SDCRLINRBMRSLW-UHFFFAOYSA-N
Compound name
2-chloro-5-[2-(dimethylamino)ethyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.06485 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.07213 177.5
[M+Na]+ 387.05407 187.7
[M-H]- 363.05757 184.3
[M+NH4]+ 382.09867 194.1
[M+K]+ 403.02801 187.3
[M+H-H2O]+ 347.06211 171.3
[M+HCOO]- 409.06305 189.0
[M+CH3COO]- 423.07870 188.6
[M+Na-2H]- 385.03952 181.5
[M]+ 364.06430 182.6
[M]- 364.06540 182.6
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.