CID 575357

Ethyl 2-(hydroxymethyl)-3-methylbutanoate

Structural Information

Molecular Formula
C8H16O3
SMILES
CCOC(=O)C(CO)C(C)C
InChI
InChI=1S/C8H16O3/c1-4-11-8(10)7(5-9)6(2)3/h6-7,9H,4-5H2,1-3H3
InChIKey
SLRBAQZDMRTACB-UHFFFAOYSA-N
Compound name
ethyl 2-(hydroxymethyl)-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

160.10994 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.117216 137.2
[M+Na]+ 183.099158 142.8
[M-H]- 159.102664 136.0
[M+NH4]+ 178.143763 157.3
[M+K]+ 199.073098 143.4
[M+H-H2O]+ 143.107200 132.6
[M+HCOO]- 205.108141 156.8
[M+CH3COO]- 219.123791 177.5
[M+Na-2H]- 181.084606 138.9
[M]+ 160.10939142 138.9
[M]- 160.11048858 138.9
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