CID 389490

29476-22-0

Structural Information

Molecular Formula
C15H13NOS
SMILES
C1C(SC2=CC=CC=C2NC1=O)C3=CC=CC=C3
InChI
InChI=1S/C15H13NOS/c17-15-10-14(11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)16-15/h1-9,14H,10H2,(H,16,17)
InChIKey
XIJZRXDBTDOULF-UHFFFAOYSA-N
Compound name
2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

38
Patents

255.0718 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.07908 156.8
[M+Na]+ 278.06102 162.7
[M-H]- 254.06452 162.4
[M+NH4]+ 273.10562 172.1
[M+K]+ 294.03496 161.3
[M+H-H2O]+ 238.06906 150.7
[M+HCOO]- 300.07000 170.1
[M+CH3COO]- 314.08565 167.2
[M+Na-2H]- 276.04647 160.1
[M]+ 255.07125 151.6
[M]- 255.07235 151.6
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