CID 118661

Propanedinitrile, ((4-(bis(2-(benzoyloxy)ethyl)amino)-2,5-dimethoxyphenyl)methylene)-

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 226.2
[M+Na]+ 548.17922 232.2
[M-H]- 524.18272 230.6
[M+NH4]+ 543.22382 228.5
[M+K]+ 564.15316 226.0
[M+H-H2O]+ 508.18726 206.7
[M+HCOO]- 570.18820 235.6
[M+CH3COO]- 584.20385 257.8
[M+Na-2H]- 546.16467 220.8
[M]+ 525.18945 221.4
[M]- 525.19055 221.4
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.