CID 3046480

3-pyrazolin-5-one, 2,3-dimethyl-1-(4-difluoromethoxyphenyl)-

Structural Information

Molecular Formula
C12H12F2N2O2
SMILES
CC1=CC(=O)N(N1C)C2=CC=C(C=C2)OC(F)F
InChI
InChI=1S/C12H12F2N2O2/c1-8-7-11(17)16(15(8)2)9-3-5-10(6-4-9)18-12(13)14/h3-7,12H,1-2H3
InChIKey
VJHTVAONVMKOEL-UHFFFAOYSA-N
Compound name
2-[4-(difluoromethoxy)phenyl]-1,5-dimethylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.08669 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.09397 151.1
[M+Na]+ 277.07591 162.2
[M-H]- 253.07941 153.7
[M+NH4]+ 272.12051 167.7
[M+K]+ 293.04985 158.7
[M+H-H2O]+ 237.08395 141.5
[M+HCOO]- 299.08489 171.8
[M+CH3COO]- 313.10054 195.4
[M+Na-2H]- 275.06136 152.4
[M]+ 254.08614 152.2
[M]- 254.08724 152.2
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.