CID 8285

Pentaerythritol

Structural Information

Molecular Formula

C₅H₁₂O₄

SMILES

C(C(CO)(CO)CO)O

InChI

InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2

InChIKey

WXZMFSXDPGVJKK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 186
References: 96391
Patents: 136.07356 Da
Monoisotopic Mass: -2.4
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]+	137.08084	128.9
[M+Na]+	159.06278	135.1
[M-H]-	135.06628	123.8
[M+NH4]+	154.10738	147.9
[M+K]+	175.03672	133.7
[M+H-H2O]+	119.07082	125.4
[M+HCOO]-	181.07176	146.3
[M+CH3COO]-	195.08741	162.1
[M+Na-2H]-	157.04823	135.0
[M]+	136.07301	127.5
[M]-	136.07411	127.5

Literature stripe

literature stripe

Patent stripe

patents stripe