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]+ 248.15059 154.0
[M+Na]+ 270.13253 161.0
[M-H]- 246.13603 158.1
[M+NH4]+ 265.17713 164.8
[M+K]+ 286.10647 160.9
[M+H-H2O]+ 230.14057 141.2
[M+HCOO]- 292.14151 169.6
[M+CH3COO]- 306.15716 164.1
[M+Na-2H]- 268.11798 155.2
[M]+ 247.14276 149.1
[M]- 247.14386 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.