CID 3618475

5-(fluorosulfonyl)-2-(hexadecylthio)benzoic acid

Structural Information

Molecular Formula
C23H37FO4S2
SMILES
CCCCCCCCCCCCCCCCSC1=C(C=C(C=C1)S(=O)(=O)F)C(=O)O
InChI
InChI=1S/C23H37FO4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(24,27)28)19-21(22)23(25)26/h16-17,19H,2-15,18H2,1H3,(H,25,26)
InChIKey
GRUKLOFHPPMCSV-UHFFFAOYSA-N
Compound name
5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.21173 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.21901 209.0
[M+Na]+ 483.20095 211.3
[M-H]- 459.20445 207.1
[M+NH4]+ 478.24555 217.4
[M+K]+ 499.17489 203.4
[M+H-H2O]+ 443.20899 199.9
[M+HCOO]- 505.20993 214.2
[M+CH3COO]- 519.22558 229.7
[M+Na-2H]- 481.18640 203.7
[M]+ 460.21118 216.7
[M]- 460.21228 216.7
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.