CID 11788409

Pentaoxycarbonsaure

Structural Information

Molecular Formula

C₆H₁₂O₃

SMILES

CCCCCOC(=O)O

InChI

InChI=1S/C6H12O3/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3,(H,7,8)

InChIKey

LCLOXRAKDJBSMN-UHFFFAOYSA-N

Compound name

pentyl hydrogen carbonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5488
Patents: 132.07864 Da
Monoisotopic Mass: 2.0
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]+	133.085916	127.5
[M+Na]+	155.067858	134.4
[M-H]-	131.071364	126.4
[M+NH4]+	150.112463	148.9
[M+K]+	171.041798	134.5
[M+H-H2O]+	115.075900	123.1
[M+HCOO]-	177.076841	149.7
[M+CH3COO]-	191.092491	169.7
[M+Na-2H]-	153.053306	132.8
[M]+	132.07809142	129.8
[M]-	132.07918858	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe