CID 118422

33245-13-5

Structural Information

Molecular Formula

C₇H₆O₄

SMILES

COC(=O)C(=O)C1=CC=CO1

InChI

InChI=1S/C7H6O4/c1-10-7(9)6(8)5-3-2-4-11-5/h2-4H,1H3

InChIKey

ZHRNRBLRLWDFDH-UHFFFAOYSA-N

Compound name

methyl 2-(furan-2-yl)-2-oxoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 154.02661 Da
Monoisotopic Mass: 1.1
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]+	155.033886	127.6
[M+Na]+	177.015828	135.8
[M-H]-	153.019334	132.2
[M+NH4]+	172.060433	148.8
[M+K]+	192.989768	137.3
[M+H-H2O]+	137.023870	122.6
[M+HCOO]-	199.024811	151.9
[M+CH3COO]-	213.040461	172.7
[M+Na-2H]-	175.001276	133.2
[M]+	154.02606142	131.1
[M]-	154.02715858	131.1

Literature stripe

literature stripe

Patent stripe

patents stripe