CID 19924

Methyl 2-sulfomyristate

Structural Information

Molecular Formula

C₁₅H₃₀O₅S

SMILES

CCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)O

InChI

InChI=1S/C15H30O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14(15(16)20-2)21(17,18)19/h14H,3-13H2,1-2H3,(H,17,18,19)

InChIKey

ZABKDTYOFYRFCI-UHFFFAOYSA-N

Compound name

1-methoxy-1-oxotetradecane-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 246
Patents: 322.1814 Da
Monoisotopic Mass: 5.2
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]+	323.18868	178.8
[M+Na]+	345.17062	181.9
[M-H]-	321.17412	176.2
[M+NH4]+	340.21522	192.6
[M+K]+	361.14456	179.3
[M+H-H2O]+	305.17866	172.6
[M+HCOO]-	367.17960	190.9
[M+CH3COO]-	381.19525	203.9
[M+Na-2H]-	343.15607	176.5
[M]+	322.18085	186.8
[M]-	322.18195	186.8

Literature stripe

literature stripe

Patent stripe

patents stripe