CID 247922

3,3-diethylpentanedioic acid

Structural Information

Molecular Formula
C9H16O4
SMILES
CCC(CC)(CC(=O)O)CC(=O)O
InChI
InChI=1S/C9H16O4/c1-3-9(4-2,5-7(10)11)6-8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKey
RNWKAIFTTVGWLK-UHFFFAOYSA-N
Compound name
3,3-diethylpentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2199
Patents

188.10486 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.11214 142.4
[M+Na]+ 211.09408 148.1
[M-H]- 187.09758 139.8
[M+NH4]+ 206.13868 160.7
[M+K]+ 227.06802 147.3
[M+H-H2O]+ 171.10212 138.3
[M+HCOO]- 233.10306 160.1
[M+CH3COO]- 247.11871 179.1
[M+Na-2H]- 209.07953 145.3
[M]+ 188.10431 143.7
[M]- 188.10541 143.7
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