CID 3003126

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

Structural Information

Molecular Formula
C19H15N3OS3
SMILES
CC1=CC(=CC=C1)N2C3=C(C(=O)N(C(=S)N3)C4=CC=CC(=C4)C)SC2=S
InChI
InChI=1S/C19H15N3OS3/c1-11-5-3-7-13(9-11)21-16-15(26-19(21)25)17(23)22(18(24)20-16)14-8-4-6-12(2)10-14/h3-10H,1-2H3,(H,20,24)
InChIKey
FMGWEJCQXFSGRS-UHFFFAOYSA-N
Compound name
3,6-bis(3-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

397.03772 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.04500 187.0
[M+Na]+ 420.02694 202.7
[M-H]- 396.03044 193.6
[M+NH4]+ 415.07154 198.6
[M+K]+ 436.00088 190.4
[M+H-H2O]+ 380.03498 181.1
[M+HCOO]- 442.03592 193.0
[M+CH3COO]- 456.05157 197.2
[M+Na-2H]- 418.01239 185.8
[M]+ 397.03717 191.1
[M]- 397.03827 191.1
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.