CID 79749

2-phenyl-1,5-benzothiazepin-4(5h)-one

Structural Information

Molecular Formula
C15H11NOS
SMILES
C1=CC=C(C=C1)C2=CC(=O)NC3=CC=CC=C3S2
InChI
InChI=1S/C15H11NOS/c17-15-10-14(11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)16-15/h1-10H,(H,16,17)
InChIKey
DWHHMNUHVCUPMD-UHFFFAOYSA-N
Compound name
2-phenyl-5H-1,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

253.05614 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.06342 155.1
[M+Na]+ 276.04536 168.5
[M+NH4]+ 271.08996 164.1
[M+K]+ 292.01930 159.7
[M-H]- 252.04886 159.7
[M+Na-2H]- 274.03081 163.7
[M]+ 253.05559 159.0
[M]- 253.05669 159.0
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

patents stripe