CID 11196048

2-cyanophenyl trifluoromethanesulfonate

Structural Information

Molecular Formula
C8H4F3NO3S
SMILES
C1=CC=C(C(=C1)C#N)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C8H4F3NO3S/c9-8(10,11)16(13,14)15-7-4-2-1-3-6(7)5-12/h1-4H
InChIKey
BLCNYQRVZUFCJU-UHFFFAOYSA-N
Compound name
(2-cyanophenyl) trifluoromethanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

250.9864 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.99368 151.6
[M+Na]+ 273.97562 162.9
[M-H]- 249.97912 152.2
[M+NH4]+ 269.02022 167.3
[M+K]+ 289.94956 160.3
[M+H-H2O]+ 233.98366 137.4
[M+HCOO]- 295.98460 163.1
[M+CH3COO]- 310.00025 198.8
[M+Na-2H]- 271.96107 155.5
[M]+ 250.98585 146.6
[M]- 250.98695 146.6
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