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

13
Patents

253.05614 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.063416 156.1
[M+Na]+ 276.045358 163.0
[M-H]- 252.048864 162.1
[M+NH4]+ 271.089963 171.5
[M+K]+ 292.019298 161.6
[M+H-H2O]+ 236.053400 150.1
[M+HCOO]- 298.054341 170.7
[M+CH3COO]- 312.069991 167.1
[M+Na-2H]- 274.030806 160.3
[M]+ 253.05559142 152.2
[M]- 253.05668858 152.2
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