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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe