CID 393372

Diglycolic acid, bis(2-methylallyl) ester

Structural Information

Molecular Formula
C12H18O5
SMILES
CC(=C)COC(=O)COCC(=O)OCC(=C)C
InChI
InChI=1S/C12H18O5/c1-9(2)5-16-11(13)7-15-8-12(14)17-6-10(3)4/h1,3,5-8H2,2,4H3
InChIKey
RXNOBJBOWJGYRR-UHFFFAOYSA-N
Compound name
2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoxy)-2-oxoethoxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.11542 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.122696 155.0
[M+Na]+ 265.104638 160.1
[M-H]- 241.108144 154.7
[M+NH4]+ 260.149243 172.3
[M+K]+ 281.078578 160.3
[M+H-H2O]+ 225.112680 149.5
[M+HCOO]- 287.113621 175.0
[M+CH3COO]- 301.129271 193.7
[M+Na-2H]- 263.090086 154.3
[M]+ 242.11487142 160.4
[M]- 242.11596858 160.4
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.