CID 2120114

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

Structural Information

Molecular Formula
C13H14N4OS
SMILES
CCCCN1C(=O)C2=CC=CC=C2N3C1=NNC3=S
InChI
InChI=1S/C13H14N4OS/c1-2-3-8-16-11(18)9-6-4-5-7-10(9)17-12(16)14-15-13(17)19/h4-7H,2-3,8H2,1H3,(H,15,19)
InChIKey
NURBAHNZLYZFMA-UHFFFAOYSA-N
Compound name
4-butyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

5
Patents

274.08884 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.09612 161.1
[M+Na]+ 297.07806 175.0
[M-H]- 273.08156 161.4
[M+NH4]+ 292.12266 176.8
[M+K]+ 313.05200 167.6
[M+H-H2O]+ 257.08610 153.8
[M+HCOO]- 319.08704 175.1
[M+CH3COO]- 333.10269 172.9
[M+Na-2H]- 295.06351 164.9
[M]+ 274.08829 166.5
[M]- 274.08939 166.5
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

patents stripe