CID 3046483

Brn 0692372

Structural Information

Molecular Formula
C12H12F2N2O3S
SMILES
CC1=CC(=O)N(N1C)C2=CC=C(C=C2)S(=O)(=O)C(F)F
InChI
InChI=1S/C12H12F2N2O3S/c1-8-7-11(17)16(15(8)2)9-3-5-10(6-4-9)20(18,19)12(13)14/h3-7,12H,1-2H3
InChIKey
YNMUYTYHOAYWBP-UHFFFAOYSA-N
Compound name
2-[4-(difluoromethylsulfonyl)phenyl]-1,5-dimethylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.05368 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.06096 168.6
[M+Na]+ 325.04290 178.7
[M+NH4]+ 320.08750 173.0
[M+K]+ 341.01684 174.4
[M-H]- 301.04640 166.2
[M+Na-2H]- 323.02835 172.0
[M]+ 302.05313 169.5
[M]- 302.05423 169.5
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.