CID 383082

Nsc671126

Structural Information

Molecular Formula
C26H15N3O3S2
SMILES
C1=CC=C(C=C1)C(=O)OC2=C(SC3=C2C(=O)N(C(=S)N3C4=CC=CC=C4)C5=CC=CC=C5)C#N
InChI
InChI=1S/C26H15N3O3S2/c27-16-20-22(32-25(31)17-10-4-1-5-11-17)21-23(30)28(18-12-6-2-7-13-18)26(33)29(24(21)34-20)19-14-8-3-9-15-19/h1-15H
InChIKey
XVMCCKUDBYATMX-UHFFFAOYSA-N
Compound name
(6-cyano-4-oxo-1,3-diphenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-5-yl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.05548 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.06276 229.9
[M+Na]+ 504.04470 244.3
[M-H]- 480.04820 239.0
[M+NH4]+ 499.08930 237.1
[M+K]+ 520.01864 232.8
[M+H-H2O]+ 464.05274 214.2
[M+HCOO]- 526.05368 238.4
[M+CH3COO]- 540.06933 236.6
[M+Na-2H]- 502.03015 227.2
[M]+ 481.05493 230.2
[M]- 481.05603 230.2
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.