CID 8560

Diallyl phthalate

Structural Information

Molecular Formula
C14H14O4
SMILES
C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C
InChI
InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2
InChIKey
QUDWYFHPNIMBFC-UHFFFAOYSA-N
Compound name
bis(prop-2-enyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

49
References

75781
Patents

246.0892 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.09648 153.9
[M+Na]+ 269.07842 160.8
[M-H]- 245.08192 157.3
[M+NH4]+ 264.12302 171.1
[M+K]+ 285.05236 158.4
[M+H-H2O]+ 229.08646 147.4
[M+HCOO]- 291.08740 176.6
[M+CH3COO]- 305.10305 192.6
[M+Na-2H]- 267.06387 156.5
[M]+ 246.08865 157.6
[M]- 246.08975 157.6
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