CID 121584851

1935800-70-6

Structural Information

Molecular Formula
C13H14F2N2O2S
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)CC2=NC=CN2C(F)F)C
InChI
InChI=1S/C13H14F2N2O2S/c1-9-3-4-11(7-10(9)2)20(18,19)8-12-16-5-6-17(12)13(14)15/h3-7,13H,8H2,1-2H3
InChIKey
HXSOWKZTOBJEQZ-UHFFFAOYSA-N
Compound name
1-(difluoromethyl)-2-[(3,4-dimethylphenyl)sulfonylmethyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.0744 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08168 163.5
[M+Na]+ 323.06362 174.2
[M-H]- 299.06712 166.2
[M+NH4]+ 318.10822 178.8
[M+K]+ 339.03756 169.5
[M+H-H2O]+ 283.07166 154.7
[M+HCOO]- 345.07260 177.5
[M+CH3COO]- 359.08825 200.5
[M+Na-2H]- 321.04907 162.9
[M]+ 300.07385 165.8
[M]- 300.07495 165.8
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.