CID 20984

3,3-dimethylglutaric acid

Structural Information

Molecular Formula
C7H12O4
SMILES
CC(C)(CC(=O)O)CC(=O)O
InChI
InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKey
DUHQIGLHYXLKAE-UHFFFAOYSA-N
Compound name
3,3-dimethylpentanedioic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

10
References

5457
Patents

160.07356 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.08084 133.1
[M+Na]+ 183.06278 139.6
[M-H]- 159.06628 130.8
[M+NH4]+ 178.10738 152.5
[M+K]+ 199.03672 139.3
[M+H-H2O]+ 143.07082 129.4
[M+HCOO]- 205.07176 151.4
[M+CH3COO]- 219.08741 173.1
[M+Na-2H]- 181.04823 137.0
[M]+ 160.07301 133.6
[M]- 160.07411 133.6
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