CID 15029609

1-(4-difluoromethanesulfonylphenyl)ethan-1-one

Structural Information

Molecular Formula
C9H8F2O3S
SMILES
CC(=O)C1=CC=C(C=C1)S(=O)(=O)C(F)F
InChI
InChI=1S/C9H8F2O3S/c1-6(12)7-2-4-8(5-3-7)15(13,14)9(10)11/h2-5,9H,1H3
InChIKey
WPQBHUGZFGZJDS-UHFFFAOYSA-N
Compound name
1-[4-(difluoromethylsulfonyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

234.01622 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.02350 142.4
[M+Na]+ 257.00544 151.2
[M-H]- 233.00894 143.9
[M+NH4]+ 252.05004 160.5
[M+K]+ 272.97938 148.5
[M+H-H2O]+ 217.01348 135.2
[M+HCOO]- 279.01442 157.2
[M+CH3COO]- 293.03007 187.3
[M+Na-2H]- 254.99089 144.2
[M]+ 234.01567 143.1
[M]- 234.01677 143.1
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