CID 44150764

Einecs 300-524-2

Structural Information

Molecular Formula
C14H18N2O4
SMILES
C1CC(=O)OC(C2=CC=C(C=C2)C(OC1=O)CN)CN
InChI
InChI=1S/C14H18N2O4/c15-7-11-9-1-2-10(4-3-9)12(8-16)20-14(18)6-5-13(17)19-11/h1-4,11-12H,5-8,15-16H2
InChIKey
TVJRPDWUZJHLAE-UHFFFAOYSA-N
Compound name
2,9-bis(aminomethyl)-3,8-dioxabicyclo[8.2.2]tetradeca-1(12),10,13-triene-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.12665 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.133926 173.9
[M+Na]+ 301.115868 177.0
[M-H]- 277.119374 160.5
[M+NH4]+ 296.160473 187.8
[M+K]+ 317.089808 179.3
[M+H-H2O]+ 261.123910 175.6
[M+HCOO]- 323.124851 179.8
[M+CH3COO]- 337.140501 179.3
[M+Na-2H]- 299.101316 183.4
[M]+ 278.12610142 175.1
[M]- 278.12719858 175.1
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.