CID 3085837

Octanedioic acid, ethyl-, dimethyl ester

Structural Information

Molecular Formula
C12H22O4
SMILES
CC[C@@H](CCCC(=O)OC)CCC(=O)OC
InChI
InChI=1S/C12H22O4/c1-4-10(8-9-12(14)16-3)6-5-7-11(13)15-2/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKey
KSQIHGHBSYMFFR-JTQLQIEISA-N
Compound name
dimethyl (4S)-4-ethyloctanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.15181 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.15909 155.4
[M+Na]+ 253.14103 163.0
[M+NH4]+ 248.18563 160.6
[M+K]+ 269.11497 159.0
[M-H]- 229.14453 152.6
[M+Na-2H]- 251.12648 155.8
[M]+ 230.15126 155.2
[M]- 230.15236 155.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.