CID 491458

2-[3-oxo-1,3-bis(3,4,5-trimethoxyphenyl)propyl]propanedinitrile

Structural Information

Molecular Formula
C24H26N2O7
SMILES
COC1=CC(=CC(=C1OC)OC)C(CC(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(C#N)C#N
InChI
InChI=1S/C24H26N2O7/c1-28-19-7-14(8-20(29-2)23(19)32-5)17(16(12-25)13-26)11-18(27)15-9-21(30-3)24(33-6)22(10-15)31-4/h7-10,16-17H,11H2,1-6H3
InChIKey
CFNFGTSZVGYLDT-UHFFFAOYSA-N
Compound name
2-[3-oxo-1,3-bis(3,4,5-trimethoxyphenyl)propyl]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.174 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.18128 198.7
[M+Na]+ 477.16322 206.9
[M-H]- 453.16672 202.9
[M+NH4]+ 472.20782 204.2
[M+K]+ 493.13716 204.5
[M+H-H2O]+ 437.17126 181.7
[M+HCOO]- 499.17220 208.5
[M+CH3COO]- 513.18785 250.2
[M+Na-2H]- 475.14867 194.3
[M]+ 454.17345 197.7
[M]- 454.17455 197.7
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

No patent data available for this compound.