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

5
Annotation Hits: 55
References: 2909
Patents: 314.1188 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	315.12608	172.8
[M+Na]+	337.10802	177.7
[M-H]-	313.11152	175.6
[M+NH4]+	332.15262	187.4
[M+K]+	353.08196	175.6
[M+H-H2O]+	297.11606	165.7
[M+HCOO]-	359.11700	188.1
[M+CH3COO]-	373.13265	202.0
[M+Na-2H]-	335.09347	173.6
[M]+	314.11825	180.2
[M]-	314.11935	180.2

Literature stripe

literature stripe

Patent stripe

patents stripe