CID 71594586

3-[2-(3-chlorophenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-chromen-2-one

Structural Information

Molecular Formula
C24H16ClNO3S
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)C3=CC(SC4=CC=CC=C4N3)C5=CC(=CC=C5)Cl)O
InChI
InChI=1S/C24H16ClNO3S/c25-15-7-5-6-14(12-15)21-13-18(26-17-9-2-4-11-20(17)30-21)22-23(27)16-8-1-3-10-19(16)29-24(22)28/h1-13,21,26-27H
InChIKey
YZPFOTCJFOXKNY-UHFFFAOYSA-N
Compound name
3-[2-(3-chlorophenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.05396 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.06124 202.3
[M+Na]+ 456.04318 212.4
[M-H]- 432.04668 211.7
[M+NH4]+ 451.08778 211.2
[M+K]+ 472.01712 210.0
[M+H-H2O]+ 416.05122 195.1
[M+HCOO]- 478.05216 209.2
[M+CH3COO]- 492.06781 211.0
[M+Na-2H]- 454.02863 204.9
[M]+ 433.05341 203.1
[M]- 433.05451 203.1
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.