CID 11817579

2-(trifluoromethyl)benzenesulfonyl isocyanate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

28
Patents

250.9864 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.99368 144.9
[M+Na]+ 273.97562 155.0
[M-H]- 249.97912 146.7
[M+NH4]+ 269.02022 162.8
[M+K]+ 289.94956 151.7
[M+H-H2O]+ 233.98366 136.5
[M+HCOO]- 295.98460 162.1
[M+CH3COO]- 310.00025 190.9
[M+Na-2H]- 271.96107 150.5
[M]+ 250.98585 144.8
[M]- 250.98695 144.8
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

patents stripe