CID 24700086

3-[(2,2,2-trifluoroethyl)carbamoyl]benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C9H7ClF3NO3S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)Cl)C(=O)NCC(F)(F)F
InChI
InChI=1S/C9H7ClF3NO3S/c10-18(16,17)7-3-1-2-6(4-7)8(15)14-5-9(11,12)13/h1-4H,5H2,(H,14,15)
InChIKey
HFERSAZEXBOHEJ-UHFFFAOYSA-N
Compound name
3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.97873 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.98601 154.5
[M+Na]+ 323.96795 163.7
[M-H]- 299.97145 154.7
[M+NH4]+ 319.01255 170.6
[M+K]+ 339.94189 158.6
[M+H-H2O]+ 283.97599 147.2
[M+HCOO]- 345.97693 164.2
[M+CH3COO]- 359.99258 196.9
[M+Na-2H]- 321.95340 158.0
[M]+ 300.97818 155.0
[M]- 300.97928 155.0
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.