CID 45479248

94840-68-3

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₅S

SMILES

CC(=O)NCCC1=CNC2=C1C=C(C=C2)OS(=O)(=O)O

InChI

InChI=1S/C12H14N2O5S/c1-8(15)13-5-4-9-7-14-12-3-2-10(6-11(9)12)19-20(16,17)18/h2-3,6-7,14H,4-5H2,1H3,(H,13,15)(H,16,17,18)

InChIKey

UCAJZNVFRVLULS-UHFFFAOYSA-N

Compound name

[3-(2-acetamidoethyl)-1H-indol-5-yl] hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 1
Patents: 298.06235 Da
Monoisotopic Mass: -0.1
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]+	299.069626	163.9
[M+Na]+	321.051568	172.6
[M-H]-	297.055074	165.2
[M+NH4]+	316.096173	179.5
[M+K]+	337.025508	168.6
[M+H-H2O]+	281.059610	158.2
[M+HCOO]-	343.060551	180.0
[M+CH3COO]-	357.076201	195.0
[M+Na-2H]-	319.037016	168.1
[M]+	298.06180142	168.9
[M]-	298.06289858	168.9

Literature stripe

literature stripe

Patent stripe

patents stripe