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]+ 461.219006 209.0
[M+Na]+ 483.200948 211.3
[M-H]- 459.204454 207.1
[M+NH4]+ 478.245553 217.4
[M+K]+ 499.174888 203.4
[M+H-H2O]+ 443.208990 199.9
[M+HCOO]- 505.209931 214.2
[M+CH3COO]- 519.225581 229.7
[M+Na-2H]- 481.186396 203.7
[M]+ 460.21118142 216.7
[M]- 460.21227858 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.