CID 10909547

3-cyclobutene-1,2-dione, 3-chloro-

Structural Information

Molecular Formula
C4HClO2
SMILES
C1=C(C(=O)C1=O)Cl
InChI
InChI=1S/C4HClO2/c5-2-1-3(6)4(2)7/h1H
InChIKey
DNJNUCYAVRRVMW-UHFFFAOYSA-N
Compound name
3-chlorocyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

115.96651 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.97379 105.9
[M+Na]+ 138.95573 117.8
[M-H]- 114.95923 111.0
[M+NH4]+ 134.00033 123.7
[M+K]+ 154.92967 118.1
[M+H-H2O]+ 98.963770 98.3
[M+HCOO]- 160.96471 128.1
[M+CH3COO]- 174.98036 170.6
[M+Na-2H]- 136.94118 114.7
[M]+ 115.96596 119.1
[M]- 115.96706 119.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe