CID 6435946

74796-91-1

Structural Information

Molecular Formula
C31H23N5OS
SMILES
C1=CC=C(C=C1)/C=C/C2=NC3=CC=CC=C3C(=O)N2C4=NN=C(S4)CN(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C31H23N5OS/c37-30-26-18-10-11-19-27(26)32-28(21-20-23-12-4-1-5-13-23)36(30)31-34-33-29(38-31)22-35(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-21H,22H2/b21-20+
InChIKey
WYZJISGSCYROFA-QZQOTICOSA-N
Compound name
3-[5-[(N-phenylanilino)methyl]-1,3,4-thiadiazol-2-yl]-2-[(E)-2-phenylethenyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.16235 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.16963 219.5
[M+Na]+ 536.15157 239.9
[M+NH4]+ 531.19617 227.1
[M+K]+ 552.12551 227.9
[M-H]- 512.15507 230.4
[M+Na-2H]- 534.13702 234.9
[M]+ 513.16180 226.4
[M]- 513.16290 226.4
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.