CID 124621

Isononanoyl oxybenzene sulfonate

Structural Information

Molecular Formula
C15H22O5S
SMILES
CC(C)CCCCCC(=O)OS(=O)(=O)OC1=CC=CC=C1
InChI
InChI=1S/C15H22O5S/c1-13(2)9-5-3-8-12-15(16)20-21(17,18)19-14-10-6-4-7-11-14/h4,6-7,10-11,13H,3,5,8-9,12H2,1-2H3
InChIKey
PATMLLNMTPIUSY-UHFFFAOYSA-N
Compound name
phenoxysulfonyl 7-methyloctanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

55
References

2909
Patents

314.1188 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.12608 172.3
[M+Na]+ 337.10802 181.0
[M+NH4]+ 332.15262 177.5
[M+K]+ 353.08196 174.8
[M-H]- 313.11152 171.2
[M+Na-2H]- 335.09347 175.4
[M]+ 314.11825 173.4
[M]- 314.11935 173.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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