CID 37714

37226-36-1

Structural Information

Molecular Formula

C₄H₈O₃

SMILES

CCCOC(=O)O

InChI

InChI=1S/C4H8O3/c1-2-3-7-4(5)6/h2-3H2,1H3,(H,5,6)

InChIKey

FOWDZVNRQHPXDO-UHFFFAOYSA-N

Compound name

propyl hydrogen carbonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36356
Patents: 104.04734 Da
Monoisotopic Mass: 1.3
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]+	105.05462	118.1
[M+Na]+	127.03656	125.9
[M-H]-	103.04006	117.4
[M+NH4]+	122.08116	140.6
[M+K]+	143.01050	126.5
[M+H-H2O]+	87.044600	114.1
[M+HCOO]-	149.04554	141.0
[M+CH3COO]-	163.06119	163.6
[M+Na-2H]-	125.02201	124.5
[M]+	104.04679	119.7
[M]-	104.04789	119.7

Literature stripe

literature stripe

Patent stripe

patents stripe