CID 755798

75129-60-1

Structural Information

Molecular Formula
C14H16N2O2
SMILES
CC1=CC=C(C=C1)OCC(=O)N2C(=CC(=N2)C)C
InChI
InChI=1S/C14H16N2O2/c1-10-4-6-13(7-5-10)18-9-14(17)16-12(3)8-11(2)15-16/h4-8H,9H2,1-3H3
InChIKey
XKNHJFNUEUVAJJ-UHFFFAOYSA-N
Compound name
1-(3,5-dimethylpyrazol-1-yl)-2-(4-methylphenoxy)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.12119 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.12847 155.2
[M+Na]+ 267.11041 164.5
[M-H]- 243.11391 160.0
[M+NH4]+ 262.15501 172.2
[M+K]+ 283.08435 161.6
[M+H-H2O]+ 227.11845 147.1
[M+HCOO]- 289.11939 177.4
[M+CH3COO]- 303.13504 194.1
[M+Na-2H]- 265.09586 157.4
[M]+ 244.12064 158.8
[M]- 244.12174 158.8
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.