CID 25644

13048-33-4

Structural Information

Molecular Formula
C12H18O4
SMILES
C=CC(=O)OCCCCCCOC(=O)C=C
InChI
InChI=1S/C12H18O4/c1-3-11(13)15-9-7-5-6-8-10-16-12(14)4-2/h3-4H,1-2,5-10H2
InChIKey
FIHBHSQYSYVZQE-UHFFFAOYSA-N
Compound name
6-prop-2-enoyloxyhexyl prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

41
References

94970
Patents

226.12051 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.12779 152.6
[M+Na]+ 249.10973 158.2
[M-H]- 225.11323 152.1
[M+NH4]+ 244.15433 170.7
[M+K]+ 265.08367 156.8
[M+H-H2O]+ 209.11777 147.0
[M+HCOO]- 271.11871 174.3
[M+CH3COO]- 285.13436 189.9
[M+Na-2H]- 247.09518 154.3
[M]+ 226.11996 157.8
[M]- 226.12106 157.8
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