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]+ 526.197276 226.2
[M+Na]+ 548.179218 232.2
[M-H]- 524.182724 230.6
[M+NH4]+ 543.223823 228.5
[M+K]+ 564.153158 226.0
[M+H-H2O]+ 508.187260 206.7
[M+HCOO]- 570.188201 235.6
[M+CH3COO]- 584.203851 257.8
[M+Na-2H]- 546.164666 220.8
[M]+ 525.18945142 221.4
[M]- 525.19054858 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.