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 178.7
[M+Na]+ 374.03924 193.7
[M-H]- 350.04274 187.3
[M+NH4]+ 369.08384 192.3
[M+K]+ 390.01318 184.5
[M+H-H2O]+ 334.04728 171.0
[M+HCOO]- 396.04822 191.8
[M+CH3COO]- 410.06387 190.7
[M+Na-2H]- 372.02469 179.8
[M]+ 351.04947 184.5
[M]- 351.05057 184.5
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.