CID 140489

3,3-dimethyl-pentanedioic acid dimethyl ester

Structural Information

Molecular Formula
C9H16O4
SMILES
CC(C)(CC(=O)OC)CC(=O)OC
InChI
InChI=1S/C9H16O4/c1-9(2,5-7(10)12-3)6-8(11)13-4/h5-6H2,1-4H3
InChIKey
NPEAPWIQJBAJIO-UHFFFAOYSA-N
Compound name
dimethyl 3,3-dimethylpentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

188.10486 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.112136 140.9
[M+Na]+ 211.094078 147.7
[M-H]- 187.097584 141.3
[M+NH4]+ 206.138683 160.9
[M+K]+ 227.068018 148.7
[M+H-H2O]+ 171.102120 136.6
[M+HCOO]- 233.103061 161.7
[M+CH3COO]- 247.118711 183.0
[M+Na-2H]- 209.079526 145.0
[M]+ 188.10431142 146.0
[M]- 188.10540858 146.0
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