CID 101899591

Sodium 4-((4-(cyanoethynyl)benzoyl)oxy)-2,3,5,6-tetrafluorobenzenesulfonate

Structural Information

Molecular Formula
C16H5F4NO5S
SMILES
C1=CC(=CC=C1C#CC#N)C(=O)OC2=C(C(=C(C(=C2F)F)S(=O)(=O)O)F)F
InChI
InChI=1S/C16H5F4NO5S/c17-10-12(19)15(27(23,24)25)13(20)11(18)14(10)26-16(22)9-5-3-8(4-6-9)2-1-7-21/h3-6H,(H,23,24,25)
InChIKey
CLWZDAVTKDQKFD-UHFFFAOYSA-N
Compound name
4-[4-(2-cyanoethynyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

398.98245 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.98973 189.3
[M+Na]+ 421.97167 200.8
[M-H]- 397.97517 190.1
[M+NH4]+ 417.01627 196.3
[M+K]+ 437.94561 195.8
[M+H-H2O]+ 381.97971 172.1
[M+HCOO]- 443.98065 192.5
[M+CH3COO]- 457.99630 232.7
[M+Na-2H]- 419.95712 185.1
[M]+ 398.98190 181.0
[M]- 398.98300 181.0
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

patents stripe