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

146
Patents

188.10486 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.11214 142.7
[M+Na]+ 211.09408 148.0
[M-H]- 187.09758 141.3
[M+NH4]+ 206.13868 161.5
[M+K]+ 227.06802 148.6
[M+H-H2O]+ 171.10212 137.9
[M+HCOO]- 233.10306 161.4
[M+CH3COO]- 247.11871 182.6
[M+Na-2H]- 209.07953 142.7
[M]+ 188.10431 144.9
[M]- 188.10541 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