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 169.4
[M+Na]+ 331.06240 183.5
[M-H]- 307.06590 173.1
[M+NH4]+ 326.10700 183.2
[M+K]+ 347.03634 174.7
[M+H-H2O]+ 291.07044 161.0
[M+HCOO]- 353.07138 183.9
[M+CH3COO]- 367.08703 180.9
[M+Na-2H]- 329.04785 174.2
[M]+ 308.07263 173.3
[M]- 308.07373 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.