CID 425440

Methyl hydrogen oxalate

Structural Information

Molecular Formula

C₃H₄O₄

SMILES

COC(=O)C(=O)O

InChI

InChI=1S/C3H4O4/c1-7-3(6)2(4)5/h1H3,(H,4,5)

InChIKey

CPKISUMKCULUNR-UHFFFAOYSA-N

Compound name

2-methoxy-2-oxoacetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1957
Patents: 104.010956 Da
Monoisotopic Mass: 0.1
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]+	105.018232	114.8
[M+Na]+	127.000174	123.1
[M-H]-	103.003680	114.4
[M+NH4]+	122.044779	137.1
[M+K]+	142.974114	124.3
[M+H-H2O]+	87.008216	110.9
[M+HCOO]-	149.009157	137.5
[M+CH3COO]-	163.024807	161.9
[M+Na-2H]-	124.985622	120.5
[M]+	104.01040742	116.0
[M]-	104.01150458	116.0

Literature stripe

literature stripe

Patent stripe

patents stripe