CID 121233920

3-(trifluoromethylsulfonyl)phenylacetonitrile

Structural Information

Molecular Formula
C9H6F3NO2S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)C(F)(F)F)CC#N
InChI
InChI=1S/C9H6F3NO2S/c10-9(11,12)16(14,15)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2
InChIKey
KVXGLHGFFPDFCE-UHFFFAOYSA-N
Compound name
2-[3-(trifluoromethylsulfonyl)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.00714 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.014416 152.9
[M+Na]+ 271.996358 164.1
[M-H]- 247.999864 153.5
[M+NH4]+ 267.040963 168.9
[M+K]+ 287.970298 160.8
[M+H-H2O]+ 232.004400 138.8
[M+HCOO]- 294.005341 164.0
[M+CH3COO]- 308.020991 199.7
[M+Na-2H]- 269.981806 156.2
[M]+ 249.00659142 147.1
[M]- 249.00768858 147.1
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.