CID 381140

Nsc667458

Structural Information

Molecular Formula
C15H13NO2S
SMILES
C1C(S(=O)C2=CC=CC=C2NC1=O)C3=CC=CC=C3
InChI
InChI=1S/C15H13NO2S/c17-15-10-14(11-6-2-1-3-7-11)19(18)13-9-5-4-8-12(13)16-15/h1-9,14H,10H2,(H,16,17)
InChIKey
GGXRRDIBUFTXIE-UHFFFAOYSA-N
Compound name
1-oxo-2-phenyl-3,5-dihydro-2H-1lambda4,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.0667 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.07398 160.1
[M+Na]+ 294.05592 166.7
[M-H]- 270.05942 166.0
[M+NH4]+ 289.10052 174.8
[M+K]+ 310.02986 165.7
[M+H-H2O]+ 254.06396 153.9
[M+HCOO]- 316.06490 173.6
[M+CH3COO]- 330.08055 170.6
[M+Na-2H]- 292.04137 162.8
[M]+ 271.06615 155.9
[M]- 271.06725 155.9
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.