CID 383101

Nsc671145

Structural Information

Molecular Formula
C26H18N2O5S3
SMILES
CCOC(=O)C1=C(C2=C(S1)N(C(=S)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)C5=CC=CS5
InChI
InChI=1S/C26H18N2O5S3/c1-2-32-25(31)21-20(33-24(30)18-14-9-15-35-18)19-22(29)27(16-10-5-3-6-11-16)26(34)28(23(19)36-21)17-12-7-4-8-13-17/h3-15H,2H2,1H3
InChIKey
VRESZZRZYAKCQJ-UHFFFAOYSA-N
Compound name
ethyl 4-oxo-1,3-diphenyl-2-sulfanylidene-5-(thiophene-2-carbonyloxy)thieno[2,3-d]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.0378 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.04508 225.9
[M+Na]+ 557.02702 237.4
[M-H]- 533.03052 237.9
[M+NH4]+ 552.07162 234.5
[M+K]+ 573.00096 229.7
[M+H-H2O]+ 517.03506 220.2
[M+HCOO]- 579.03600 233.9
[M+CH3COO]- 593.05165 234.3
[M+Na-2H]- 555.01247 222.7
[M]+ 534.03725 235.3
[M]- 534.03835 235.3
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.