CID 10103941

2985-36-6

Structural Information

Molecular Formula
C9H16O4
SMILES
CCOC(=O)C(CC(C)C)C(=O)O
InChI
InChI=1S/C9H16O4/c1-4-13-9(12)7(8(10)11)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKey
QLDRWYAZMWIZFZ-UHFFFAOYSA-N
Compound name
2-ethoxycarbonyl-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

150
Patents

188.10486 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.112136 142.7
[M+Na]+ 211.094078 148.0
[M-H]- 187.097584 141.3
[M+NH4]+ 206.138683 161.5
[M+K]+ 227.068018 148.6
[M+H-H2O]+ 171.102120 137.9
[M+HCOO]- 233.103061 161.4
[M+CH3COO]- 247.118711 182.6
[M+Na-2H]- 209.079526 142.7
[M]+ 188.10431142 144.9
[M]- 188.10540858 144.9
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