CID 175667778

B3bzodcp

Structural Information

Molecular Formula
C28H24N2O4
SMILES
CCCC1=CC=C(C=C1)C(=O)OC2=C(C(=C(C=C2)OC(=O)C3=CC=C(C=C3)CCC)C#N)C#N
InChI
InChI=1S/C28H24N2O4/c1-3-5-19-7-11-21(12-8-19)27(31)33-25-15-16-26(24(18-30)23(25)17-29)34-28(32)22-13-9-20(6-4-2)10-14-22/h7-16H,3-6H2,1-2H3
InChIKey
ONKYEBRAGMKALP-UHFFFAOYSA-N
Compound name
[2,3-dicyano-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.1736 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.18088 213.3
[M+Na]+ 475.16282 222.4
[M-H]- 451.16632 218.2
[M+NH4]+ 470.20742 218.3
[M+K]+ 491.13676 214.3
[M+H-H2O]+ 435.17086 195.1
[M+HCOO]- 497.17180 222.9
[M+CH3COO]- 511.18745 248.3
[M+Na-2H]- 473.14827 208.6
[M]+ 452.17305 207.8
[M]- 452.17415 207.8
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.