CID 135499331

Nsc652037

Structural Information

Molecular Formula
C22H16N4O2S3
SMILES
CC1=CC=C(C=C1)N2C(=O)/C(=C\3/N(C4=C(S3)C(=O)NC(=N4)C)C5=CC=CC=C5)/SC2=S
InChI
InChI=1S/C22H16N4O2S3/c1-12-8-10-15(11-9-12)26-20(28)17(31-22(26)29)21-25(14-6-4-3-5-7-14)18-16(30-21)19(27)24-13(2)23-18/h3-11H,1-2H3,(H,23,24,27)/b21-17+
InChIKey
WGDYTWRXBLRJRR-HEHNFIMWSA-N
Compound name
(2E)-5-methyl-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-phenyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.04355 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.05083 206.5
[M+Na]+ 487.03277 219.8
[M-H]- 463.03627 214.5
[M+NH4]+ 482.07737 215.7
[M+K]+ 503.00671 208.8
[M+H-H2O]+ 447.04081 201.7
[M+HCOO]- 509.04175 208.6
[M+CH3COO]- 523.05740 214.6
[M+Na-2H]- 485.01822 200.1
[M]+ 464.04300 207.5
[M]- 464.04410 207.5
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.