CID 3084813

Ethanol, 2-(ethyl(3-methylphenyl)amino)-, hydrogen sulfate (ester)

Structural Information

Molecular Formula

C₁₁H₁₇NO₄S

SMILES

CCN(CCOS(=O)(=O)O)C1=CC=CC(=C1)C

InChI

InChI=1S/C11H17NO4S/c1-3-12(7-8-16-17(13,14)15)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3,(H,13,14,15)

InChIKey

LELANZDZYBEHBR-UHFFFAOYSA-N

Compound name

2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 259.08783 Da
Monoisotopic Mass: 1.7
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]+	260.095106	155.9
[M+Na]+	282.077048	162.6
[M-H]-	258.080554	159.6
[M+NH4]+	277.121653	172.9
[M+K]+	298.050988	160.8
[M+H-H2O]+	242.085090	149.4
[M+HCOO]-	304.086031	174.1
[M+CH3COO]-	318.101681	194.9
[M+Na-2H]-	280.062496	159.5
[M]+	259.08728142	161.4
[M]-	259.08837858	161.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe