CID 482714

Schembl13508841

Structural Information

Molecular Formula
C25H21NO2S3
SMILES
C1C(C(C(CC1=O)SC2=CC=CC=C2)(C3=NC4=CC=CC=C4S3)O)SC5=CC=CC=C5
InChI
InChI=1S/C25H21NO2S3/c27-17-15-22(29-18-9-3-1-4-10-18)25(28,23(16-17)30-19-11-5-2-6-12-19)24-26-20-13-7-8-14-21(20)31-24/h1-14,22-23,28H,15-16H2
InChIKey
PXDWYMMTRZGHFT-UHFFFAOYSA-N
Compound name
4-(1,3-benzothiazol-2-yl)-4-hydroxy-3,5-bis(phenylsulfanyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

463.07346 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.08074 202.9
[M+Na]+ 486.06268 212.2
[M-H]- 462.06618 212.0
[M+NH4]+ 481.10728 214.7
[M+K]+ 502.03662 202.4
[M+H-H2O]+ 446.07072 196.0
[M+HCOO]- 508.07166 207.4
[M+CH3COO]- 522.08731 210.8
[M+Na-2H]- 484.04813 204.1
[M]+ 463.07291 203.9
[M]- 463.07401 203.9
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

patents stripe