CID 383083

Nsc671127

Structural Information

Molecular Formula
C26H14ClN3O3S2
SMILES
C1=CC=C(C=C1)N2C3=C(C(=C(S3)C#N)OC(=O)C4=CC=C(C=C4)Cl)C(=O)N(C2=S)C5=CC=CC=C5
InChI
InChI=1S/C26H14ClN3O3S2/c27-17-13-11-16(12-14-17)25(32)33-22-20(15-28)35-24-21(22)23(31)29(18-7-3-1-4-8-18)26(34)30(24)19-9-5-2-6-10-19/h1-14H
InChIKey
MJHQXPJDEXWRQG-UHFFFAOYSA-N
Compound name
(6-cyano-4-oxo-1,3-diphenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-5-yl) 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.01654 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.02382 234.9
[M+Na]+ 538.00576 250.5
[M-H]- 514.00926 244.3
[M+NH4]+ 533.05036 242.0
[M+K]+ 553.97970 238.5
[M+H-H2O]+ 498.01380 220.0
[M+HCOO]- 560.01474 239.4
[M+CH3COO]- 574.03039 241.6
[M+Na-2H]- 535.99121 231.5
[M]+ 515.01599 237.7
[M]- 515.01709 237.7
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.