CID 135450456

92221-89-1

Structural Information

Molecular Formula
C9H6N4O
SMILES
C1=CC=C2C(=C1)C(=O)NC3=NN=CN23
InChI
InChI=1S/C9H6N4O/c14-8-6-3-1-2-4-7(6)13-5-10-12-9(13)11-8/h1-5H,(H,11,12,14)
InChIKey
LTJCKJVQPRZVDG-UHFFFAOYSA-N
Compound name
4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

186.05415 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.06143 136.1
[M+Na]+ 209.04337 149.2
[M-H]- 185.04687 136.2
[M+NH4]+ 204.08797 154.0
[M+K]+ 225.01731 143.9
[M+H-H2O]+ 169.05141 127.9
[M+HCOO]- 231.05235 156.1
[M+CH3COO]- 245.06800 149.5
[M+Na-2H]- 207.02882 146.6
[M]+ 186.05360 137.6
[M]- 186.05470 137.6
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

patents stripe