CID 5278322

8-chloro-2-(o-tolylmethyl)-10,10-dioxo-5h-pyrrolo[3,4-b][1,5]benzothiazepin-4-one

Structural Information

Molecular Formula
C19H15ClN2O3S
SMILES
CC1=CC=CC=C1CN2C=C3C(=C2)S(=O)(=O)C4=C(C=CC(=C4)Cl)NC3=O
InChI
InChI=1S/C19H15ClN2O3S/c1-12-4-2-3-5-13(12)9-22-10-15-18(11-22)26(24,25)17-8-14(20)6-7-16(17)21-19(15)23/h2-8,10-11H,9H2,1H3,(H,21,23)
InChIKey
UQXDQLUEMPAJAN-UHFFFAOYSA-N
Compound name
8-chloro-2-[(2-methylphenyl)methyl]-10,10-dioxo-5H-pyrrolo[3,4-b][1,5]benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.0492 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.05648 189.4
[M+Na]+ 409.03842 201.8
[M-H]- 385.04192 196.3
[M+NH4]+ 404.08302 204.7
[M+K]+ 425.01236 197.9
[M+H-H2O]+ 369.04646 182.5
[M+HCOO]- 431.04740 198.5
[M+CH3COO]- 445.06305 199.7
[M+Na-2H]- 407.02387 190.3
[M]+ 386.04865 192.3
[M]- 386.04975 192.3
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.