CID 3482397

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

Structural Information

Molecular Formula
C23H37ClO5S
SMILES
CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)S(=O)(=O)Cl)C(=O)O
InChI
InChI=1S/C23H37ClO5S/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
SAXDIJQWPPGCRJ-UHFFFAOYSA-N
Compound name
5-chlorosulfonyl-2-hexadecoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

460.20502 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.21230 210.5
[M+Na]+ 483.19424 213.9
[M-H]- 459.19774 211.0
[M+NH4]+ 478.23884 219.9
[M+K]+ 499.16818 207.1
[M+H-H2O]+ 443.20228 203.6
[M+HCOO]- 505.20322 218.3
[M+CH3COO]- 519.21887 228.8
[M+Na-2H]- 481.17969 206.9
[M]+ 460.20447 222.3
[M]- 460.20557 222.3
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