CID 381151

Nsc667469

Structural Information

Molecular Formula
C15H13NO3S
SMILES
C1C(S(=O)(=O)C2=CC=CC=C2NC1=O)C3=CC=CC=C3
InChI
InChI=1S/C15H13NO3S/c17-15-10-14(11-6-2-1-3-7-11)20(18,19)13-9-5-4-8-12(13)16-15/h1-9,14H,10H2,(H,16,17)
InChIKey
HGEJEUMWEMVDEN-UHFFFAOYSA-N
Compound name
1,1-dioxo-2-phenyl-3,5-dihydro-2H-1lambda6,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.0616 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.06888 164.2
[M+Na]+ 310.05082 171.7
[M-H]- 286.05432 170.3
[M+NH4]+ 305.09542 180.0
[M+K]+ 326.02476 170.6
[M+H-H2O]+ 270.05886 157.8
[M+HCOO]- 332.05980 177.9
[M+CH3COO]- 346.07545 174.8
[M+Na-2H]- 308.03627 168.0
[M]+ 287.06105 161.0
[M]- 287.06215 161.0
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.