CID 13778740

112100-39-7

Structural Information

Molecular Formula
C6H11IO3
SMILES
CCOC(=O)C[C@@H](CI)O
InChI
InChI=1S/C6H11IO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1
InChIKey
SMWBHOKQXGBYJN-YFKPBYRVSA-N
Compound name
ethyl (3S)-3-hydroxy-4-iodobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

257.97528 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.98256 145.7
[M+Na]+ 280.96450 145.1
[M-H]- 256.96800 138.0
[M+NH4]+ 276.00910 161.2
[M+K]+ 296.93844 151.0
[M+H-H2O]+ 240.97254 137.4
[M+HCOO]- 302.97348 161.6
[M+CH3COO]- 316.98913 182.4
[M+Na-2H]- 278.94995 136.6
[M]+ 257.97473 144.8
[M]- 257.97583 144.8
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