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]+ 309.080456 169.4
[M+Na]+ 331.062398 183.5
[M-H]- 307.065904 173.1
[M+NH4]+ 326.107003 183.2
[M+K]+ 347.036338 174.7
[M+H-H2O]+ 291.070440 161.0
[M+HCOO]- 353.071381 183.9
[M+CH3COO]- 367.087031 180.9
[M+Na-2H]- 329.047846 174.2
[M]+ 308.07263142 173.3
[M]- 308.07372858 173.3
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.