CID 45085743

185206-97-7

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

CC(=O)C1(CCOCC1)O

InChI

InChI=1S/C7H12O3/c1-6(8)7(9)2-4-10-5-3-7/h9H,2-5H2,1H3

InChIKey

QLFFQCVSECOXEI-UHFFFAOYSA-N

Compound name

1-(4-hydroxyoxan-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 144.07864 Da
Monoisotopic Mass: -0.5
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]+	145.085916	128.8
[M+Na]+	167.067858	134.5
[M-H]-	143.071364	131.4
[M+NH4]+	162.112463	149.9
[M+K]+	183.041798	135.5
[M+H-H2O]+	127.075900	124.6
[M+HCOO]-	189.076841	147.2
[M+CH3COO]-	203.092491	169.3
[M+Na-2H]-	165.053306	135.7
[M]+	144.07809142	125.8
[M]-	144.07918858	125.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe