CID 2733673

42399-49-5

Structural Information

Molecular Formula
C16H15NO3S
SMILES
COC1=CC=C(C=C1)[C@H]2[C@H](C(=O)NC3=CC=CC=C3S2)O
InChI
InChI=1S/C16H15NO3S/c1-20-11-8-6-10(7-9-11)15-14(18)16(19)17-12-4-2-3-5-13(12)21-15/h2-9,14-15,18H,1H3,(H,17,19)/t14-,15+/m1/s1
InChIKey
LHBHZALHFIQJGJ-CABCVRRESA-N
Compound name
(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

143
Patents

301.07727 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08455 167.7
[M+Na]+ 324.06649 173.7
[M-H]- 300.06999 172.4
[M+NH4]+ 319.11109 180.8
[M+K]+ 340.04043 173.3
[M+H-H2O]+ 284.07453 161.5
[M+HCOO]- 346.07547 179.5
[M+CH3COO]- 360.09112 177.3
[M+Na-2H]- 322.05194 169.2
[M]+ 301.07672 164.6
[M]- 301.07782 164.6
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