CID 457534

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

Structural Information

Molecular Formula
C19H13IN4OS2
SMILES
C=CCSC1=NN=C(S1)N2C(=NC3=C(C2=O)C=C(C=C3)I)C4=CC=CC=C4
InChI
InChI=1S/C19H13IN4OS2/c1-2-10-26-19-23-22-18(27-19)24-16(12-6-4-3-5-7-12)21-15-9-8-13(20)11-14(15)17(24)25/h2-9,11H,1,10H2
InChIKey
USXDRWYNJVDMCY-UHFFFAOYSA-N
Compound name
6-iodo-2-phenyl-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

503.95755 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.96483 188.0
[M+Na]+ 526.94677 195.0
[M-H]- 502.95027 187.4
[M+NH4]+ 521.99137 193.9
[M+K]+ 542.92071 191.2
[M+H-H2O]+ 486.95481 176.2
[M+HCOO]- 548.95575 195.1
[M+CH3COO]- 562.97140 194.4
[M+Na-2H]- 524.93222 178.6
[M]+ 503.95700 191.4
[M]- 503.95810 191.4
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.