CID 54759250

Honaucin a

Structural Information

Molecular Formula
C8H9ClO4
SMILES
C1[C@@H](COC1=O)OC(=O)/C=C/CCl
InChI
InChI=1S/C8H9ClO4/c9-3-1-2-7(10)13-6-4-8(11)12-5-6/h1-2,6H,3-5H2/b2-1+/t6-/m0/s1
InChIKey
UINAZEUJWWJECT-IPWVHJGXSA-N
Compound name
[(3S)-5-oxooxolan-3-yl] (E)-4-chlorobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

204.01894 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.02622 140.8
[M+Na]+ 227.00816 148.8
[M-H]- 203.01166 144.7
[M+NH4]+ 222.05276 161.1
[M+K]+ 242.98210 147.2
[M+H-H2O]+ 187.01620 136.7
[M+HCOO]- 249.01714 158.5
[M+CH3COO]- 263.03279 179.1
[M+Na-2H]- 224.99361 144.1
[M]+ 204.01839 143.9
[M]- 204.01949 143.9
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