CID 3046482

Brn 0664063

Structural Information

Molecular Formula
C12H12F2N2OS
SMILES
CC1=CC(=O)N(N1C)C2=CC=C(C=C2)SC(F)F
InChI
InChI=1S/C12H12F2N2OS/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
UUXKDEGAFJCCBF-UHFFFAOYSA-N
Compound name
2-[4-(difluoromethylsulfanyl)phenyl]-1,5-dimethylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.06384 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.07112 154.4
[M+Na]+ 293.05306 166.1
[M-H]- 269.05656 157.4
[M+NH4]+ 288.09766 171.3
[M+K]+ 309.02700 161.2
[M+H-H2O]+ 253.06110 145.5
[M+HCOO]- 315.06204 169.9
[M+CH3COO]- 329.07769 197.1
[M+Na-2H]- 291.03851 152.7
[M]+ 270.06329 156.7
[M]- 270.06439 156.7
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

No patent data available for this compound.