CID 71744718

Honaucin b

Structural Information

Molecular Formula

C₁₀H₁₅ClO₅

SMILES

CCOC(=O)C[C@@H](COC(=O)/C=C/CCl)O

InChI

InChI=1S/C10H15ClO5/c1-2-15-10(14)6-8(12)7-16-9(13)4-3-5-11/h3-4,8,12H,2,5-7H2,1H3/b4-3+/t8-/m0/s1

InChIKey

YQZICEWUDHFMQN-RTMURIBGSA-N

Compound name

ethyl (3S)-4-[(E)-4-chlorobut-2-enoyl]oxy-3-hydroxybutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 250.0608 Da
Monoisotopic Mass: 0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	251.06808	152.6
[M+Na]+	273.05002	158.9
[M-H]-	249.05352	151.2
[M+NH4]+	268.09462	170.0
[M+K]+	289.02396	156.6
[M+H-H2O]+	233.05806	148.6
[M+HCOO]-	295.05900	168.2
[M+CH3COO]-	309.07465	188.2
[M+Na-2H]-	271.03547	153.4
[M]+	250.06025	158.5
[M]-	250.06135	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe