CID 118661

34367-96-9

Structural Information

Molecular Formula
C30H27N3O6
SMILES
COC1=CC(=C(C=C1C=C(C#N)C#N)OC)N(CCOC(=O)C2=CC=CC=C2)CCOC(=O)C3=CC=CC=C3
InChI
InChI=1S/C30H27N3O6/c1-36-27-19-26(28(37-2)18-25(27)17-22(20-31)21-32)33(13-15-38-29(34)23-9-5-3-6-10-23)14-16-39-30(35)24-11-7-4-8-12-24/h3-12,17-19H,13-16H2,1-2H3
InChIKey
BPRVMUCSZMWSKC-UHFFFAOYSA-N
Compound name
2-[N-(2-benzoyloxyethyl)-4-(2,2-dicyanoethenyl)-2,5-dimethoxyanilino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.19 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.19728 229.8
[M+Na]+ 548.17922 237.4
[M+NH4]+ 543.22382 227.4
[M+K]+ 564.15316 226.2
[M-H]- 524.18272 221.2
[M+Na-2H]- 546.16467 228.4
[M]+ 525.18945 227.1
[M]- 525.19055 227.1
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.