CID 15959327

5-benzyl-3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2h-pyrrolo[3,2-b][1,4]thiazine-2-carbonitrile

Structural Information

Molecular Formula
C20H16ClN3O2S
SMILES
C1=CC=C(C=C1)CN2C=CC3=C2NC(C(S3(=O)=O)C#N)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H16ClN3O2S/c21-16-8-6-15(7-9-16)19-18(12-22)27(25,26)17-10-11-24(20(17)23-19)13-14-4-2-1-3-5-14/h1-11,18-19,23H,13H2
InChIKey
XBCPFQWMVITNJV-UHFFFAOYSA-N
Compound name
5-benzyl-3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,2-b][1,4]thiazine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.0652 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.07248 198.7
[M+Na]+ 420.05442 212.7
[M-H]- 396.05792 204.2
[M+NH4]+ 415.09902 211.3
[M+K]+ 436.02836 200.9
[M+H-H2O]+ 380.06246 184.4
[M+HCOO]- 442.06340 204.6
[M+CH3COO]- 456.07905 206.8
[M+Na-2H]- 418.03987 197.9
[M]+ 397.06465 196.0
[M]- 397.06575 196.0
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.