CID 11062673

2-methyl-4-oxopentanedioic acid

Structural Information

Molecular Formula
C6H8O5
SMILES
CC(CC(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C6H8O5/c1-3(5(8)9)2-4(7)6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)
InChIKey
AVSMSTWODLACGT-UHFFFAOYSA-N
Compound name
2-methyl-4-oxopentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

160.03717 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.044446 130.1
[M+Na]+ 183.026388 136.3
[M-H]- 159.029894 127.8
[M+NH4]+ 178.070993 149.0
[M+K]+ 199.000328 136.8
[M+H-H2O]+ 143.034430 125.8
[M+HCOO]- 205.035371 148.7
[M+CH3COO]- 219.051021 173.0
[M+Na-2H]- 181.011836 131.3
[M]+ 160.03662142 130.2
[M]- 160.03771858 130.2
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