CID 5278335

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

Structural Information

Molecular Formula
C17H17ClN2O2S2
SMILES
CC(=CCN1C=C2C(=C1)S(=O)(=O)C3=C(C=CC(=C3)Cl)N(C2=S)C)C
InChI
InChI=1S/C17H17ClN2O2S2/c1-11(2)6-7-20-9-13-16(10-20)24(21,22)15-8-12(18)4-5-14(15)19(3)17(13)23/h4-6,8-10H,7H2,1-3H3
InChIKey
QDOSNFRAZSKULY-UHFFFAOYSA-N
Compound name
8-chloro-5-methyl-2-(3-methylbut-2-enyl)-10,10-dioxopyrrolo[3,4-b][1,5]benzothiazepine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.042 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.04928 182.8
[M+Na]+ 403.03122 193.9
[M-H]- 379.03472 187.1
[M+NH4]+ 398.07582 199.3
[M+K]+ 419.00516 190.4
[M+H-H2O]+ 363.03926 177.8
[M+HCOO]- 425.04020 186.1
[M+CH3COO]- 439.05585 192.7
[M+Na-2H]- 401.01667 181.0
[M]+ 380.04145 187.0
[M]- 380.04255 187.0
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.