CID 74415

Dimethyl dodecanedioate

Structural Information

Molecular Formula
C14H26O4
SMILES
COC(=O)CCCCCCCCCCC(=O)OC
InChI
InChI=1S/C14H26O4/c1-17-13(15)11-9-7-5-3-4-6-8-10-12-14(16)18-2/h3-12H2,1-2H3
InChIKey
IZMOTZDBVPMOFE-UHFFFAOYSA-N
Compound name
dimethyl dodecanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9804
Patents

258.1831 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.19038 165.5
[M+Na]+ 281.17232 169.6
[M-H]- 257.17582 164.5
[M+NH4]+ 276.21692 182.4
[M+K]+ 297.14626 168.9
[M+H-H2O]+ 241.18036 159.3
[M+HCOO]- 303.18130 186.1
[M+CH3COO]- 317.19695 197.6
[M+Na-2H]- 279.15777 165.9
[M]+ 258.18255 172.8
[M]- 258.18365 172.8
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