CID 58157

101030-73-3

Structural Information

Molecular Formula
C11H5F7O3S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)F)C(=O)C=C(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C11H5F7O3S/c12-10(13,14)9(11(15,16)17)5-8(19)6-2-1-3-7(4-6)22(18,20)21/h1-5H
InChIKey
QJPKZBQTZLBBJX-UHFFFAOYSA-N
Compound name
3-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.98477 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.99205 162.6
[M+Na]+ 372.97399 171.7
[M-H]- 348.97749 157.5
[M+NH4]+ 368.01859 175.6
[M+K]+ 388.94793 167.0
[M+H-H2O]+ 332.98203 151.3
[M+HCOO]- 394.98297 168.5
[M+CH3COO]- 408.99862 205.3
[M+Na-2H]- 370.95944 162.9
[M]+ 349.98422 155.5
[M]- 349.98532 155.5
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.