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]+ 250.01442 152.9
[M+Na]+ 271.99636 164.1
[M-H]- 247.99986 153.5
[M+NH4]+ 267.04096 168.9
[M+K]+ 287.97030 160.8
[M+H-H2O]+ 232.00440 138.8
[M+HCOO]- 294.00534 164.0
[M+CH3COO]- 308.02099 199.7
[M+Na-2H]- 269.98181 156.2
[M]+ 249.00659 147.1
[M]- 249.00769 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.