CID 71744755

Honaucin c

Structural Information

Molecular Formula
C9H13ClO5
SMILES
COC(=O)C[C@@H](COC(=O)/C=C/CCl)O
InChI
InChI=1S/C9H13ClO5/c1-14-9(13)5-7(11)6-15-8(12)3-2-4-10/h2-3,7,11H,4-6H2,1H3/b3-2+/t7-/m0/s1
InChIKey
GLWKWBIUIXELQR-AIYRYJHASA-N
Compound name
methyl (3S)-4-[(E)-4-chlorobut-2-enoyl]oxy-3-hydroxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

236.04515 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.05243 147.9
[M+Na]+ 259.03437 154.6
[M-H]- 235.03787 146.7
[M+NH4]+ 254.07897 165.9
[M+K]+ 275.00831 152.6
[M+H-H2O]+ 219.04241 144.1
[M+HCOO]- 281.04335 163.9
[M+CH3COO]- 295.05900 185.3
[M+Na-2H]- 257.01982 149.2
[M]+ 236.04460 153.5
[M]- 236.04570 153.5
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