CID 6510

Trimethylolpropane

Structural Information

Molecular Formula

C₆H₁₄O₃

SMILES

CCC(CO)(CO)CO

InChI

InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3

InChIKey

ZJCCRDAZUWHFQH-UHFFFAOYSA-N

Compound name

2-ethyl-2-(hydroxymethyl)propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 61
References: 246353
Patents: 134.0943 Da
Monoisotopic Mass: -0.8
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]+	135.10158	128.2
[M+Na]+	157.08352	136.4
[M+NH4]+	152.12812	134.6
[M+K]+	173.05746	133.3
[M-H]-	133.08702	125.1
[M+Na-2H]-	155.06897	130.1
[M]+	134.09375	128.2
[M]-	134.09485	128.2

Literature stripe

literature stripe

Patent stripe

patents stripe