CID 2777824

4-(trifluoromethylsulphonyl)benzonitrile

Structural Information

Molecular Formula
C8H4F3NO2S
SMILES
C1=CC(=CC=C1C#N)S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C8H4F3NO2S/c9-8(10,11)15(13,14)7-3-1-6(5-12)2-4-7/h1-4H
InChIKey
UHCGSMMNICMDIX-UHFFFAOYSA-N
Compound name
4-(trifluoromethylsulfonyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

234.99149 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.99877 149.0
[M+Na]+ 257.98071 160.5
[M-H]- 233.98421 149.7
[M+NH4]+ 253.02531 165.5
[M+K]+ 273.95465 157.4
[M+H-H2O]+ 217.98875 135.1
[M+HCOO]- 279.98969 160.3
[M+CH3COO]- 294.00534 197.0
[M+Na-2H]- 255.96616 152.7
[M]+ 234.99094 142.8
[M]- 234.99204 142.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe