CID 63346585

4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one

Structural Information

Molecular Formula
C9H12N2O2
SMILES
CC1=NOC(=N1)C2CCC(=O)CC2
InChI
InChI=1S/C9H12N2O2/c1-6-10-9(13-11-6)7-2-4-8(12)5-3-7/h7H,2-5H2,1H3
InChIKey
IKBWGTJNGDKJTL-UHFFFAOYSA-N
Compound name
4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

180.08987 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.09715 137.3
[M+Na]+ 203.07909 145.1
[M-H]- 179.08259 141.8
[M+NH4]+ 198.12369 155.0
[M+K]+ 219.05303 144.4
[M+H-H2O]+ 163.08713 129.8
[M+HCOO]- 225.08807 156.9
[M+CH3COO]- 239.10372 178.8
[M+Na-2H]- 201.06454 141.7
[M]+ 180.08932 135.7
[M]- 180.09042 135.7
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