CID 57357311

Tanakine

Structural Information

Molecular Formula

C₁₃H₁₇NO₂

SMILES

CC(C)(C(CC1=CNC2=CC=CC=C21)O)O

InChI

InChI=1S/C13H17NO2/c1-13(2,16)12(15)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,12,14-16H,7H2,1-2H3

InChIKey

JPRWHAIHJJJQTF-UHFFFAOYSA-N

Compound name

1-(1H-indol-3-yl)-3-methylbutane-2,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 219.12593 Da
Monoisotopic Mass: 1.8
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]+	220.133206	150.8
[M+Na]+	242.115148	158.5
[M-H]-	218.118654	150.4
[M+NH4]+	237.159753	169.0
[M+K]+	258.089088	154.1
[M+H-H2O]+	202.123190	145.5
[M+HCOO]-	264.124131	168.1
[M+CH3COO]-	278.139781	181.9
[M+Na-2H]-	240.100596	156.0
[M]+	219.12538142	150.2
[M]-	219.12647858	150.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.