CID 162351

Tulipalin b

Structural Information

Molecular Formula

C₅H₆O₃

SMILES

C=C1[C@@H](COC1=O)O

InChI

InChI=1S/C5H6O3/c1-3-4(6)2-8-5(3)7/h4,6H,1-2H2/t4-/m1/s1

InChIKey

BFLSLERVRLOFCX-SCSAIBSYSA-N

Compound name

(4S)-4-hydroxy-3-methylideneoxolan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 27
Patents: 114.03169 Da
Monoisotopic Mass: -0.4
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]+	115.038966	117.4
[M+Na]+	137.020908	126.4
[M-H]-	113.024414	120.8
[M+NH4]+	132.065513	140.1
[M+K]+	152.994848	126.3
[M+H-H2O]+	97.028950	113.7
[M+HCOO]-	159.029891	139.7
[M+CH3COO]-	173.045541	163.9
[M+Na-2H]-	135.006356	122.9
[M]+	114.03114142	116.1
[M]-	114.03223858	116.1

Literature stripe

literature stripe

Patent stripe

patents stripe