CID 2104058

4-benzyl-1-sulfanyl-4h,5h-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Structural Information

Molecular Formula
C16H12N4OS
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N4C2=NNC4=S
InChI
InChI=1S/C16H12N4OS/c21-14-12-8-4-5-9-13(12)20-15(17-18-16(20)22)19(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,22)
InChIKey
PMZINFSBYRWGGH-UHFFFAOYSA-N
Compound name
4-benzyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

308.07318 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.08046 168.5
[M+Na]+ 331.06240 186.1
[M+NH4]+ 326.10700 176.6
[M+K]+ 347.03634 177.2
[M-H]- 307.06590 171.9
[M+Na-2H]- 329.04785 176.6
[M]+ 308.07263 172.6
[M]- 308.07373 172.6
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.