CID 146680203

2-[(difluoromethyl)sulfinyl]-1,4-dimethylbenzene

Structural Information

Molecular Formula
C9H10F2OS
SMILES
CC1=CC(=C(C=C1)C)S(=O)C(F)F
InChI
InChI=1S/C9H10F2OS/c1-6-3-4-7(2)8(5-6)13(12)9(10)11/h3-5,9H,1-2H3
InChIKey
KDCKQCNDHDKFJL-UHFFFAOYSA-N
Compound name
2-(difluoromethylsulfinyl)-1,4-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.04204 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.04932 136.2
[M+Na]+ 227.03126 145.2
[M-H]- 203.03476 137.9
[M+NH4]+ 222.07586 156.1
[M+K]+ 243.00520 142.4
[M+H-H2O]+ 187.03930 129.1
[M+HCOO]- 249.04024 151.6
[M+CH3COO]- 263.05589 185.8
[M+Na-2H]- 225.01671 136.3
[M]+ 204.04149 136.3
[M]- 204.04259 136.3
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.