CID 9815264

(+)-o-acetyl-d-malic anhydride

Structural Information

Molecular Formula

C₆H₆O₅

SMILES

CC(=O)O[C@@H]1CC(=O)OC1=O

InChI

InChI=1S/C6H6O5/c1-3(7)10-4-2-5(8)11-6(4)9/h4H,2H2,1H3/t4-/m1/s1

InChIKey

SSWJHSASZZAIAU-SCSAIBSYSA-N

Compound name

[(3R)-2,5-dioxooxolan-3-yl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 191
Patents: 158.02153 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]+	159.028806	125.3
[M+Na]+	181.010748	134.1
[M-H]-	157.014254	130.0
[M+NH4]+	176.055353	146.7
[M+K]+	196.984688	135.6
[M+H-H2O]+	141.018790	121.0
[M+HCOO]-	203.019731	148.4
[M+CH3COO]-	217.035381	173.2
[M+Na-2H]-	178.996196	129.8
[M]+	158.02098142	127.8
[M]-	158.02207858	127.8

Literature stripe

literature stripe

Patent stripe

patents stripe