CID 207402

1,3-pentanediol, 2-ethyl-

Structural Information

Molecular Formula

C₇H₁₆O₂

SMILES

CCC(CO)C(CC)O

InChI

InChI=1S/C7H16O2/c1-3-6(5-8)7(9)4-2/h6-9H,3-5H2,1-2H3

InChIKey

CMFPYSAYYUSFQC-UHFFFAOYSA-N

Compound name

2-ethylpentane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 647
Patents: 132.11504 Da
Monoisotopic Mass: 1.0
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]+	133.122316	131.9
[M+Na]+	155.104258	137.4
[M-H]-	131.107764	129.3
[M+NH4]+	150.148863	152.6
[M+K]+	171.078198	137.0
[M+H-H2O]+	115.112300	127.7
[M+HCOO]-	177.113241	150.8
[M+CH3COO]-	191.128891	170.5
[M+Na-2H]-	153.089706	134.8
[M]+	132.11449142	131.3
[M]-	132.11558858	131.3

Literature stripe

literature stripe

Patent stripe

patents stripe