CID 79290

3-ethyl-3-methylglutaric acid

Structural Information

Molecular Formula
C8H14O4
SMILES
CCC(C)(CC(=O)O)CC(=O)O
InChI
InChI=1S/C8H14O4/c1-3-8(2,4-6(9)10)5-7(11)12/h3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKey
XAWFHZMTJUGGEE-UHFFFAOYSA-N
Compound name
3-ethyl-3-methylpentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1692
Patents

174.0892 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.09648 137.8
[M+Na]+ 197.07842 143.8
[M-H]- 173.08192 135.3
[M+NH4]+ 192.12302 156.6
[M+K]+ 213.05236 143.3
[M+H-H2O]+ 157.08646 133.8
[M+HCOO]- 219.08740 155.7
[M+CH3COO]- 233.10305 176.1
[M+Na-2H]- 195.06387 141.2
[M]+ 174.08865 138.6
[M]- 174.08975 138.6
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