CID 9571397

Nsc652029

Structural Information

Molecular Formula
C22H14N6O2S
SMILES
COC1=CC=C(C=C1)/C=N/N2C=NC3=C(C2=O)SC(=C(C#N)C#N)N3C4=CC=CC=C4
InChI
InChI=1S/C22H14N6O2S/c1-30-18-9-7-15(8-10-18)13-26-27-14-25-20-19(21(27)29)31-22(16(11-23)12-24)28(20)17-5-3-2-4-6-17/h2-10,13-14H,1H3/b26-13+
InChIKey
YFTOQWGTDWQDIG-LGJNPRDNSA-N
Compound name
2-[6-[(E)-(4-methoxyphenyl)methylideneamino]-7-oxo-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.0899 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.09718 207.4
[M+Na]+ 449.07912 218.0
[M-H]- 425.08262 210.7
[M+NH4]+ 444.12372 212.5
[M+K]+ 465.05306 209.0
[M+H-H2O]+ 409.08716 188.0
[M+HCOO]- 471.08810 213.0
[M+CH3COO]- 485.10375 210.7
[M+Na-2H]- 447.06457 204.0
[M]+ 426.08935 200.5
[M]- 426.09045 200.5
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.