CID 106026

Ethyl 3-[4-[bis[2-(benzoyloxy)ethyl]amino]phenyl]-2,3-dicyanoacrylate

Structural Information

Molecular Formula
C31H27N3O6
SMILES
CCOC(=O)C(=C(C#N)C1=CC=C(C=C1)N(CCOC(=O)C2=CC=CC=C2)CCOC(=O)C3=CC=CC=C3)C#N
InChI
InChI=1S/C31H27N3O6/c1-2-38-31(37)28(22-33)27(21-32)23-13-15-26(16-14-23)34(17-19-39-29(35)24-9-5-3-6-10-24)18-20-40-30(36)25-11-7-4-8-12-25/h3-16H,2,17-20H2,1H3
InChIKey
OWKBILOEFQPKBZ-UHFFFAOYSA-N
Compound name
2-[N-(2-benzoyloxyethyl)-4-(1,2-dicyano-3-ethoxy-3-oxoprop-1-enyl)anilino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.19 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.19728 232.6
[M+Na]+ 560.17922 237.1
[M-H]- 536.18272 236.3
[M+NH4]+ 555.22382 233.9
[M+K]+ 576.15316 230.7
[M+H-H2O]+ 520.18726 213.0
[M+HCOO]- 582.18820 240.5
[M+CH3COO]- 596.20385 258.2
[M+Na-2H]- 558.16467 225.9
[M]+ 537.18945 226.1
[M]- 537.19055 226.1
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.