CID 3003127

3-(4-chlorophenyl)-6-(p-tolyl)-5-sulfanyl-2-thioxo-thiazolo[4,5-d]pyrimidin-7-one

Structural Information

Molecular Formula
C18H12ClN3OS3
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=C(NC2=S)N(C(=S)S3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H12ClN3OS3/c1-10-2-6-13(7-3-10)22-16(23)14-15(20-17(22)24)21(18(25)26-14)12-8-4-11(19)5-9-12/h2-9H,1H3,(H,20,24)
InChIKey
MVEAEGKZDYXZJF-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-6-(4-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.9831 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.99038 188.7
[M+Na]+ 439.97232 205.0
[M-H]- 415.97582 195.6
[M+NH4]+ 435.01692 200.4
[M+K]+ 455.94626 192.5
[M+H-H2O]+ 399.98036 183.6
[M+HCOO]- 461.98130 190.6
[M+CH3COO]- 475.99695 198.9
[M+Na-2H]- 437.95777 187.6
[M]+ 416.98255 194.3
[M]- 416.98365 194.3
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.