CID 2803054

24134-79-0

Structural Information

Molecular Formula
C20H14N2O2S3
SMILES
C1=CC=C(C=C1)C(=O)CSC2=C(C(=NS2)SCC(=O)C3=CC=CC=C3)C#N
InChI
InChI=1S/C20H14N2O2S3/c21-11-16-19(25-12-17(23)14-7-3-1-4-8-14)22-27-20(16)26-13-18(24)15-9-5-2-6-10-15/h1-10H,12-13H2
InChIKey
STATXDQLDONJMI-UHFFFAOYSA-N
Compound name
3,5-bis(phenacylsulfanyl)-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

410.02173 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.02901 208.0
[M+Na]+ 433.01095 218.7
[M-H]- 409.01445 214.7
[M+NH4]+ 428.05555 218.5
[M+K]+ 448.98489 209.9
[M+H-H2O]+ 393.01899 194.5
[M+HCOO]- 455.01993 211.4
[M+CH3COO]- 469.03558 214.8
[M+Na-2H]- 430.99640 204.1
[M]+ 410.02118 206.3
[M]- 410.02228 206.3
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

No patent data available for this compound.