CID 3049371

Brn 1027587

Structural Information

Molecular Formula
C18H13N3OS2
SMILES
CC1=CC=C(C=C1)N2C3=C(C(=O)N(C=N3)C4=CC=CC=C4)SC2=S
InChI
InChI=1S/C18H13N3OS2/c1-12-7-9-14(10-8-12)21-16-15(24-18(21)23)17(22)20(11-19-16)13-5-3-2-4-6-13/h2-11H,1H3
InChIKey
ZDFAAABYTWKXKD-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.05002 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.05730 176.6
[M+Na]+ 374.03924 195.1
[M+NH4]+ 369.08384 185.7
[M+K]+ 390.01318 183.6
[M-H]- 350.04274 183.1
[M+Na-2H]- 372.02469 186.7
[M]+ 351.04947 182.4
[M]- 351.05057 182.4
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.