CID 5278329

2h-pyrrolo[3,4-b][1,5]benzothiazepin-10(9h)-one, 9-methyl-6-chloro-2-(3-methyl-2-butenyl)-, 4,4-dioxide

Structural Information

Molecular Formula
C17H17ClN2O3S
SMILES
CC(=CCN1C=C2C(=C1)S(=O)(=O)C3=C(C=CC(=C3)Cl)N(C2=O)C)C
InChI
InChI=1S/C17H17ClN2O3S/c1-11(2)6-7-20-9-13-16(10-20)24(22,23)15-8-12(18)4-5-14(15)19(3)17(13)21/h4-6,8-10H,7H2,1-3H3
InChIKey
ONJZOHQBKWGLLM-UHFFFAOYSA-N
Compound name
8-chloro-5-methyl-2-(3-methylbut-2-enyl)-10,10-dioxopyrrolo[3,4-b][1,5]benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.06485 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.07213 178.9
[M+Na]+ 387.05407 190.9
[M-H]- 363.05757 184.0
[M+NH4]+ 382.09867 196.1
[M+K]+ 403.02801 188.3
[M+H-H2O]+ 347.06211 173.2
[M+HCOO]- 409.06305 187.8
[M+CH3COO]- 423.07870 190.0
[M+Na-2H]- 385.03952 178.7
[M]+ 364.06430 183.8
[M]- 364.06540 183.8
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

No patent data available for this compound.