CID 81794571

4-(1-methyl-1h-pyrazol-4-yl)cyclohexan-1-one

Structural Information

Molecular Formula
C10H14N2O
SMILES
CN1C=C(C=N1)C2CCC(=O)CC2
InChI
InChI=1S/C10H14N2O/c1-12-7-9(6-11-12)8-2-4-10(13)5-3-8/h6-8H,2-5H2,1H3
InChIKey
PPXSFYFHCAHJSN-UHFFFAOYSA-N
Compound name
4-(1-methylpyrazol-4-yl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

178.11061 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.11789 139.0
[M+Na]+ 201.09983 146.4
[M-H]- 177.10333 142.8
[M+NH4]+ 196.14443 158.2
[M+K]+ 217.07377 144.0
[M+H-H2O]+ 161.10787 131.2
[M+HCOO]- 223.10881 159.0
[M+CH3COO]- 237.12446 179.7
[M+Na-2H]- 199.08528 142.1
[M]+ 178.11006 135.7
[M]- 178.11116 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