CID 123505

42027-23-6

Structural Information

Molecular Formula

C₅H₁₂O₂

SMILES

CCC(C(C)O)O

InChI

InChI=1S/C5H12O2/c1-3-5(7)4(2)6/h4-7H,3H2,1-2H3

InChIKey

XLMFDCKSFJWJTP-UHFFFAOYSA-N

Compound name

pentane-2,3-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 31
References: 10136
Patents: 104.08373 Da
Monoisotopic Mass: 0.3
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]+	105.09101	122.6
[M+Na]+	127.07295	128.9
[M-H]-	103.07645	120.4
[M+NH4]+	122.11755	144.4
[M+K]+	143.04689	129.0
[M+H-H2O]+	87.080990	118.8
[M+HCOO]-	149.08193	142.2
[M+CH3COO]-	163.09758	164.5
[M+Na-2H]-	125.05840	126.5
[M]+	104.08318	121.2
[M]-	104.08428	121.2

Literature stripe

literature stripe

Patent stripe

patents stripe