CID 3004434

Nsc653413

Structural Information

Molecular Formula
C23H18N4O2S3
SMILES
CC1=CC=C(C=C1)N2C(=O)/C(=C\3/N(C4=C(S3)C(=O)N(C(=N4)C)C)C5=CC=CC=C5)/SC2=S
InChI
InChI=1S/C23H18N4O2S3/c1-13-9-11-16(12-10-13)27-21(29)18(32-23(27)30)22-26(15-7-5-4-6-8-15)19-17(31-22)20(28)25(3)14(2)24-19/h4-12H,1-3H3/b22-18+
InChIKey
HQTNXYPZIHRIEJ-RELWKKBWSA-N
Compound name
(2E)-5,6-dimethyl-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.0592 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.06648 211.9
[M+Na]+ 501.04842 225.6
[M-H]- 477.05192 221.2
[M+NH4]+ 496.09302 221.3
[M+K]+ 517.02236 215.2
[M+H-H2O]+ 461.05646 206.6
[M+HCOO]- 523.05740 214.8
[M+CH3COO]- 537.07305 220.3
[M+Na-2H]- 499.03387 204.4
[M]+ 478.05865 215.0
[M]- 478.05975 215.0
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.