CID 239163

Tricarballylic anhydride

Structural Information

Molecular Formula

C₆H₆O₅

SMILES

C1C(C(=O)OC1=O)CC(=O)O

InChI

InChI=1S/C6H6O5/c7-4(8)1-3-2-5(9)11-6(3)10/h3H,1-2H2,(H,7,8)

InChIKey

LYANEXCVXFZQFF-UHFFFAOYSA-N

Compound name

2-(2,5-dioxooxolan-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 837
Patents: 158.02153 Da
Monoisotopic Mass: -0.9
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]+	159.02881	126.2
[M+Na]+	181.01075	134.5
[M-H]-	157.01425	129.5
[M+NH4]+	176.05535	146.8
[M+K]+	196.98469	135.1
[M+H-H2O]+	141.01879	122.1
[M+HCOO]-	203.01973	147.8
[M+CH3COO]-	217.03538	171.4
[M+Na-2H]-	178.99620	130.1
[M]+	158.02098	126.9
[M]-	158.02208	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe