CID 7302

Gamma-butyrolactone

Structural Information

Molecular Formula

C₄H₆O₂

SMILES

C1CC(=O)OC1

InChI

InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2

InChIKey

YEJRWHAVMIAJKC-UHFFFAOYSA-N

Compound name

oxolan-2-one

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 4998
References: 49267
Patents: 86.03678 Da
Monoisotopic Mass: -0.6
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]+	87.044056	111.7
[M+Na]+	109.02600	119.3
[M-H]-	85.029504	115.8
[M+NH4]+	104.07060	135.7
[M+K]+	124.99994	120.8
[M+H-H2O]+	69.034040	107.4
[M+HCOO]-	131.03498	135.4
[M+CH3COO]-	145.05063	160.1
[M+Na-2H]-	107.01145	119.4
[M]+	86.036231	110.3
[M]-	86.037329	110.3

Literature stripe

literature stripe

Patent stripe

patents stripe