CID 2782312

2,2-difluoroethyl (4-methylphenyl)sulphonate

Structural Information

Molecular Formula
C9H10F2O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(F)F
InChI
InChI=1S/C9H10F2O3S/c1-7-2-4-8(5-3-7)15(12,13)14-6-9(10)11/h2-5,9H,6H2,1H3
InChIKey
ZUBSOOAAXYCXMN-UHFFFAOYSA-N
Compound name
2,2-difluoroethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

343
Patents

236.03188 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.03916 144.1
[M+Na]+ 259.02110 152.9
[M-H]- 235.02460 145.6
[M+NH4]+ 254.06570 162.4
[M+K]+ 274.99504 150.3
[M+H-H2O]+ 219.02914 136.7
[M+HCOO]- 281.03008 159.7
[M+CH3COO]- 295.04573 187.3
[M+Na-2H]- 257.00655 146.9
[M]+ 236.03133 146.1
[M]- 236.03243 146.1
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

patents stripe