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 161.5
[M+Na]+ 325.04290 173.4
[M-H]- 301.04640 164.7
[M+NH4]+ 320.08750 176.8
[M+K]+ 341.01684 169.0
[M+H-H2O]+ 285.05094 153.0
[M+HCOO]- 347.05188 176.1
[M+CH3COO]- 361.06753 200.1
[M+Na-2H]- 323.02835 160.9
[M]+ 302.05313 164.5
[M]- 302.05423 164.5
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.