CID 3020603

Sodium 4-{[(4e)-4,6-dimethylhept-4-en-3-yl]oxy}benzene-1-sulfonate

Structural Information

Molecular Formula
C15H5F17O4S
SMILES
C1=CC(=CC=C1OC(C(=C(C(C(F)(F)F)(C(F)(F)F)F)F)C(F)(F)F)(C(C(F)(F)F)(F)F)F)S(=O)(=O)O
InChI
InChI=1S/C15H5F17O4S/c16-8(9(17,13(24,25)26)14(27,28)29)7(11(19,20)21)10(18,12(22,23)15(30,31)32)36-5-1-3-6(4-2-5)37(33,34)35/h1-4H,(H,33,34,35)
InChIKey
VNGBANOXNNXMES-UHFFFAOYSA-N
Compound name
4-[1,1,1,2,2,3,5,6,7,7,7-undecafluoro-4,6-bis(trifluoromethyl)hept-4-en-3-yl]oxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

603.9637 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.97098 180.6
[M+Na]+ 626.95292 186.2
[M-H]- 602.95642 188.9
[M+NH4]+ 621.99752 192.1
[M+K]+ 642.92686 193.0
[M+H-H2O]+ 586.96096 193.0
[M+HCOO]- 648.96190 200.0
[M+CH3COO]- 662.97755 244.3
[M+Na-2H]- 624.93837 178.6
[M]+ 603.96315 179.8
[M]- 603.96425 179.8
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

No patent data available for this compound.