CID 9572082

Nsc702031

Structural Information

Molecular Formula
C18H12N4OS
SMILES
C1=CC=C(C=C1)/C=C/C=N/C2=NN3C(=O)C4=CC=CC=C4N=C3S2
InChI
InChI=1S/C18H12N4OS/c23-16-14-10-4-5-11-15(14)20-18-22(16)21-17(24-18)19-12-6-9-13-7-2-1-3-8-13/h1-12H/b9-6+,19-12+
InChIKey
FAHPVHYEBKCOBE-YKIVCEQRSA-N
Compound name
2-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.07318 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08046 175.6
[M+Na]+ 355.06240 188.3
[M-H]- 331.06590 182.6
[M+NH4]+ 350.10700 190.5
[M+K]+ 371.03634 180.4
[M+H-H2O]+ 315.07044 166.3
[M+HCOO]- 377.07138 195.0
[M+CH3COO]- 391.08703 187.5
[M+Na-2H]- 353.04785 181.8
[M]+ 332.07263 181.2
[M]- 332.07373 181.2
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.