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

13535
Patents

113.99531 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.