CID 13041248

2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

Structural Information

Molecular Formula
C9H10ClN3O
SMILES
C1=CC2=NN(C(=O)N2C=C1)CCCCl
InChI
InChI=1S/C9H10ClN3O/c10-5-3-7-13-9(14)12-6-2-1-4-8(12)11-13/h1-2,4,6H,3,5,7H2
InChIKey
AKJMURFKRBVTGJ-UHFFFAOYSA-N
Compound name
2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

211.05124 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.05852 141.2
[M+Na]+ 234.04046 153.9
[M-H]- 210.04396 142.2
[M+NH4]+ 229.08506 160.1
[M+K]+ 250.01440 148.9
[M+H-H2O]+ 194.04850 133.7
[M+HCOO]- 256.04944 159.5
[M+CH3COO]- 270.06509 154.9
[M+Na-2H]- 232.02591 148.7
[M]+ 211.05069 146.8
[M]- 211.05179 146.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe