CID 47002466

1-{4-[(difluoromethyl)sulfanyl]-3-methoxyphenyl}ethan-1-one

Structural Information

Molecular Formula
C10H10F2O2S
SMILES
CC(=O)C1=CC(=C(C=C1)SC(F)F)OC
InChI
InChI=1S/C10H10F2O2S/c1-6(13)7-3-4-9(15-10(11)12)8(5-7)14-2/h3-5,10H,1-2H3
InChIKey
ZHKJETGPXFHCHV-UHFFFAOYSA-N
Compound name
1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.03696 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.04424 144.2
[M+Na]+ 255.02618 152.7
[M-H]- 231.02968 145.7
[M+NH4]+ 250.07078 162.8
[M+K]+ 271.00012 150.0
[M+H-H2O]+ 215.03422 136.6
[M+HCOO]- 277.03516 159.5
[M+CH3COO]- 291.05081 190.7
[M+Na-2H]- 253.01163 143.9
[M]+ 232.03641 146.1
[M]- 232.03751 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

No patent data available for this compound.