CID 383085

Nsc671129

Structural Information

Molecular Formula
C27H17N3O4S2
SMILES
COC1=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/C27H17N3O4S2/c1-33-20-14-12-17(13-15-20)26(32)34-23-21(16-28)36-25-22(23)24(31)29(18-8-4-2-5-9-18)27(35)30(25)19-10-6-3-7-11-19/h2-15H,1H3
InChIKey
QCRYBAXUULQSSN-UHFFFAOYSA-N
Compound name
(6-cyano-4-oxo-1,3-diphenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-5-yl) 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.06604 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.07332 236.1
[M+Na]+ 534.05526 250.1
[M-H]- 510.05876 245.2
[M+NH4]+ 529.09986 242.2
[M+K]+ 550.02920 239.5
[M+H-H2O]+ 494.06330 220.3
[M+HCOO]- 556.06424 244.3
[M+CH3COO]- 570.07989 242.4
[M+Na-2H]- 532.04071 232.8
[M]+ 511.06549 238.1
[M]- 511.06659 238.1
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.