CID 75451169

2-[5-(1-methyl-1h-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane

Structural Information

Molecular Formula
C12H17N5O
SMILES
CN1C=C(C=N1)C2=NC(=NO2)C3CCCCCN3
InChI
InChI=1S/C12H17N5O/c1-17-8-9(7-14-17)12-15-11(16-18-12)10-5-3-2-4-6-13-10/h7-8,10,13H,2-6H2,1H3
InChIKey
XEFDDALCIXDIAZ-UHFFFAOYSA-N
Compound name
3-(azepan-2-yl)-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.14331 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.150586 154.0
[M+Na]+ 270.132528 161.0
[M-H]- 246.136034 158.1
[M+NH4]+ 265.177133 164.8
[M+K]+ 286.106468 160.9
[M+H-H2O]+ 230.140570 141.2
[M+HCOO]- 292.141511 169.6
[M+CH3COO]- 306.157161 164.1
[M+Na-2H]- 268.117976 155.2
[M]+ 247.14276142 149.1
[M]- 247.14385858 149.1
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

No patent data available for this compound.