CID 3000612

6-iodo-2-phenyl-3-(5-sulfanyl-1,3,4-thiadiazol-2-yl)quinazolin-4-one

Structural Information

Molecular Formula
C16H9IN4OS2
SMILES
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)I)C(=O)N2C4=NNC(=S)S4
InChI
InChI=1S/C16H9IN4OS2/c17-10-6-7-12-11(8-10)14(22)21(15-19-20-16(23)24-15)13(18-12)9-4-2-1-3-5-9/h1-8H,(H,20,23)
InChIKey
ZBAREBPJRWSQFZ-UHFFFAOYSA-N
Compound name
6-iodo-2-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

463.92624 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.93352 175.9
[M+Na]+ 486.91546 183.9
[M-H]- 462.91896 174.7
[M+NH4]+ 481.96006 182.9
[M+K]+ 502.88940 179.8
[M+H-H2O]+ 446.92350 165.1
[M+HCOO]- 508.92444 182.7
[M+CH3COO]- 522.94009 183.0
[M+Na-2H]- 484.90091 167.6
[M]+ 463.92569 177.0
[M]- 463.92679 177.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.