CID 3489590

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

Structural Information

Molecular Formula
C23H37ClO6S2
SMILES
CCCCCCCCCCCCCCCCS(=O)(=O)C1=C(C=C(C=C1)S(=O)(=O)Cl)C(=O)O
InChI
InChI=1S/C23H37ClO6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-31(27,28)22-17-16-20(32(24,29)30)19-21(22)23(25)26/h16-17,19H,2-15,18H2,1H3,(H,25,26)
InChIKey
XYGWPRXXAAOHQQ-UHFFFAOYSA-N
Compound name
5-chlorosulfonyl-2-hexadecylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

508.172 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.17928 217.3
[M+Na]+ 531.16122 220.1
[M-H]- 507.16472 217.4
[M+NH4]+ 526.20582 224.5
[M+K]+ 547.13516 212.0
[M+H-H2O]+ 491.16926 210.7
[M+HCOO]- 553.17020 218.7
[M+CH3COO]- 567.18585 233.5
[M+Na-2H]- 529.14667 214.6
[M]+ 508.17145 228.7
[M]- 508.17255 228.7
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

patents stripe