CID 8771

Tetradecyl hydrogen sulfate (ester)

Structural Information

Molecular Formula

C₁₄H₃₀O₄S

SMILES

CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O

InChI

InChI=1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)

InChIKey

GROJOWHVXQYQGN-UHFFFAOYSA-N

Compound name

(7-ethyl-2-methylundecan-4-yl) hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 496
References: 11479
Patents: 294.1865 Da
Monoisotopic Mass: 5.1
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]+	295.19378	172.3
[M+Na]+	317.17572	175.4
[M-H]-	293.17922	170.0
[M+NH4]+	312.22032	187.4
[M+K]+	333.14966	173.6
[M+H-H2O]+	277.18376	166.6
[M+HCOO]-	339.18470	183.3
[M+CH3COO]-	353.20035	201.4
[M+Na-2H]-	315.16117	169.2
[M]+	294.18595	178.7
[M]-	294.18705	178.7

Literature stripe

literature stripe

Patent stripe

patents stripe