CID 457537

6-iodo-3-[5-(oxiran-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-quinazolin-4-one

Structural Information

Molecular Formula
C19H13IN4O2S2
SMILES
C1C(O1)CSC2=NN=C(S2)N3C(=NC4=C(C3=O)C=C(C=C4)I)C5=CC=CC=C5
InChI
InChI=1S/C19H13IN4O2S2/c20-12-6-7-15-14(8-12)17(25)24(16(21-15)11-4-2-1-3-5-11)18-22-23-19(28-18)27-10-13-9-26-13/h1-8,13H,9-10H2
InChIKey
JDXFIEVRGVSBKG-UHFFFAOYSA-N
Compound name
6-iodo-3-[5-(oxiran-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

519.95245 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.95973 191.9
[M+Na]+ 542.94167 199.9
[M-H]- 518.94517 194.6
[M+NH4]+ 537.98627 191.9
[M+K]+ 558.91561 197.5
[M+H-H2O]+ 502.94971 180.6
[M+HCOO]- 564.95065 199.5
[M+CH3COO]- 578.96630 198.0
[M+Na-2H]- 540.92712 183.0
[M]+ 519.95190 197.7
[M]- 519.95300 197.7
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.