CID 97870

2,4-dimethylpentanedioic acid

Structural Information

Molecular Formula
C7H12O4
SMILES
CC(CC(C)C(=O)O)C(=O)O
InChI
InChI=1S/C7H12O4/c1-4(6(8)9)3-5(2)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)
InChIKey
VIWYMIDWAOZEAZ-UHFFFAOYSA-N
Compound name
2,4-dimethylpentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

631
Patents

160.07356 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.08084 134.6
[M+Na]+ 183.06278 141.7
[M+NH4]+ 178.10738 139.7
[M+K]+ 199.03672 140.3
[M-H]- 159.06628 130.6
[M+Na-2H]- 181.04823 134.6
[M]+ 160.07301 133.9
[M]- 160.07411 133.9
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