CID 2771871

Mucochloric acid

Structural Information

Molecular Formula
C4H2Cl2O3
SMILES
C(=O)/C(=C(\C(=O)O)/Cl)/Cl
InChI
InChI=1S/C4H2Cl2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)/b3-2-
InChIKey
LUMLZKVIXLWTCI-IHWYPQMZSA-N
Compound name
(Z)-2,3-dichloro-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

22
References

4229
Patents

167.9381 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.94538 123.9
[M+Na]+ 190.92732 133.0
[M-H]- 166.93082 123.0
[M+NH4]+ 185.97192 144.8
[M+K]+ 206.90126 129.4
[M+H-H2O]+ 150.93536 122.4
[M+HCOO]- 212.93630 136.0
[M+CH3COO]- 226.95195 172.5
[M+Na-2H]- 188.91277 127.1
[M]+ 167.93755 125.6
[M]- 167.93865 125.6
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