CID 4199987

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

Structural Information

Molecular Formula
C23H37FO5S
SMILES
CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)S(=O)(=O)F)C(=O)O
InChI
InChI=1S/C23H37FO5S/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
OBCPNXNWOHAEJT-UHFFFAOYSA-N
Compound name
5-fluorosulfonyl-2-hexadecoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.2346 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.24188 208.5
[M+Na]+ 467.22382 211.2
[M-H]- 443.22732 207.2
[M+NH4]+ 462.26842 217.4
[M+K]+ 483.19776 205.5
[M+H-H2O]+ 427.23186 199.4
[M+HCOO]- 489.23280 219.5
[M+CH3COO]- 503.24845 228.0
[M+Na-2H]- 465.20927 204.5
[M]+ 444.23405 217.2
[M]- 444.23515 217.2
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