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

10
Patents

180.08987 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.097146 137.3
[M+Na]+ 203.079088 145.1
[M-H]- 179.082594 141.8
[M+NH4]+ 198.123693 155.0
[M+K]+ 219.053028 144.4
[M+H-H2O]+ 163.087130 129.8
[M+HCOO]- 225.088071 156.9
[M+CH3COO]- 239.103721 178.8
[M+Na-2H]- 201.064536 141.7
[M]+ 180.08932142 135.7
[M]- 180.09041858 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