CID 96228

2,3-dichlorobutanedioic acid

Structural Information

Molecular Formula
C4H4Cl2O4
SMILES
C(C(C(=O)O)Cl)(C(=O)O)Cl
InChI
InChI=1S/C4H4Cl2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)
InChIKey
XSCRWBSKSVOZOK-UHFFFAOYSA-N
Compound name
2,3-dichlorobutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

449
Patents

185.94867 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.955946 126.6
[M+Na]+ 208.937888 134.7
[M-H]- 184.941394 124.4
[M+NH4]+ 203.982493 146.0
[M+K]+ 224.911828 131.8
[M+H-H2O]+ 168.945930 125.3
[M+HCOO]- 230.946871 136.5
[M+CH3COO]- 244.962521 174.5
[M+Na-2H]- 206.923336 128.3
[M]+ 185.94812142 128.2
[M]- 185.94921858 128.2
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