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]+ 365.072126 177.5
[M+Na]+ 387.054068 187.7
[M-H]- 363.057574 184.3
[M+NH4]+ 382.098673 194.1
[M+K]+ 403.028008 187.3
[M+H-H2O]+ 347.062110 171.3
[M+HCOO]- 409.063051 189.0
[M+CH3COO]- 423.078701 188.6
[M+Na-2H]- 385.039516 181.5
[M]+ 364.06430142 182.6
[M]- 364.06539858 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.