CID 6918633

207306-50-1

Structural Information

Molecular Formula
C15H17NO2S3
SMILES
CC1(CC2=C(SC(=C2C(=O)C1)SCCO)C3=NC=CS3)C
InChI
InChI=1S/C15H17NO2S3/c1-15(2)7-9-11(10(18)8-15)14(20-6-4-17)21-12(9)13-16-3-5-19-13/h3,5,17H,4,6-8H2,1-2H3
InChIKey
QILRYFCEXLFIDS-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

81
Patents

339.04214 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.04942 172.3
[M+Na]+ 362.03136 183.9
[M-H]- 338.03486 177.3
[M+NH4]+ 357.07596 192.1
[M+K]+ 378.00530 177.0
[M+H-H2O]+ 322.03940 169.3
[M+HCOO]- 384.04034 178.5
[M+CH3COO]- 398.05599 183.4
[M+Na-2H]- 360.01681 171.1
[M]+ 339.04159 177.7
[M]- 339.04269 177.7
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