CID 5748740

Hexanedioic acid, diethyl-, dimethyl ester

Structural Information

Molecular Formula
C12H22O4
SMILES
CC[C@@H](CC(=O)OC)[C@@H](CC)CC(=O)OC
InChI
InChI=1S/C12H22O4/c1-5-9(7-11(13)15-3)10(6-2)8-12(14)16-4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKey
BRNIGUHHISONID-UWVGGRQHSA-N
Compound name
dimethyl (3S,4S)-3,4-diethylhexanedioate
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 156.1
[M+Na]+ 253.14103 160.7
[M-H]- 229.14453 155.8
[M+NH4]+ 248.18563 174.1
[M+K]+ 269.11497 161.6
[M+H-H2O]+ 213.14907 150.6
[M+HCOO]- 275.15001 175.5
[M+CH3COO]- 289.16566 193.5
[M+Na-2H]- 251.12648 155.2
[M]+ 230.15126 161.5
[M]- 230.15236 161.5
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.