CID 17913

Squaric acid

Structural Information

Molecular Formula

C₄H₂O₄

SMILES

C1(=C(C(=O)C1=O)O)O

InChI

InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H

InChIKey

PWEBUXCTKOWPCW-UHFFFAOYSA-N

Compound name

3,4-dihydroxycyclobut-3-ene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 203
References: 13322
Patents: 113.99531 Da
Monoisotopic Mass: -0.7
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]+	115.00259	111.4
[M+Na]+	136.98453	121.6
[M-H]-	112.98803	114.0
[M+NH4]+	132.02913	126.8
[M+K]+	152.95847	123.5
[M+H-H2O]+	96.992570	102.5
[M+HCOO]-	158.99351	135.1
[M+CH3COO]-	173.00916	166.9
[M+Na-2H]-	134.96998	118.1
[M]+	113.99476	122.1
[M]-	113.99586	122.1

Literature stripe

literature stripe

Patent stripe

patents stripe