CID 360528

Einecs 207-874-4

Structural Information

Molecular Formula

C₆H₆O₄

SMILES

C=C1C(C1C(=O)O)C(=O)O

InChI

InChI=1S/C6H6O4/c1-2-3(5(7)8)4(2)6(9)10/h3-4H,1H2,(H,7,8)(H,9,10)

InChIKey

XZVHROKAQFFOCA-UHFFFAOYSA-N

Compound name

3-methylidenecyclopropane-1,2-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 44
Patents: 142.02661 Da
Monoisotopic Mass: -0.5
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]+	143.033886	123.8
[M+Na]+	165.015828	134.2
[M-H]-	141.019334	126.7
[M+NH4]+	160.060433	139.4
[M+K]+	180.989768	131.1
[M+H-H2O]+	125.023870	119.4
[M+HCOO]-	187.024811	144.4
[M+CH3COO]-	201.040461	173.7
[M+Na-2H]-	163.001276	127.0
[M]+	142.02606142	126.0
[M]-	142.02715858	126.0

Literature stripe

literature stripe

Patent stripe

patents stripe