CID 76003

Diallyl itaconate

Structural Information

Molecular Formula
C11H14O4
SMILES
C=CCOC(=O)CC(=C)C(=O)OCC=C
InChI
InChI=1S/C11H14O4/c1-4-6-14-10(12)8-9(3)11(13)15-7-5-2/h4-5H,1-3,6-8H2
InChIKey
LOFFYVIZWSPGIT-UHFFFAOYSA-N
Compound name
bis(prop-2-enyl) 2-methylidenebutanedioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

4122
Patents

210.0892 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.096476 146.1
[M+Na]+ 233.078418 152.2
[M-H]- 209.081924 146.0
[M+NH4]+ 228.123023 164.7
[M+K]+ 249.052358 151.0
[M+H-H2O]+ 193.086460 141.0
[M+HCOO]- 255.087401 167.4
[M+CH3COO]- 269.103051 186.9
[M+Na-2H]- 231.063866 147.2
[M]+ 210.08865142 149.6
[M]- 210.08974858 149.6
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