CID 81189

Propanedinitrile, [[4-[[2-(benzoyloxy)ethyl]ethylamino]-2-methylphenyl]methylene]-

Structural Information

Molecular Formula
C22H21N3O2
SMILES
CCN(CCOC(=O)C1=CC=CC=C1)C2=CC(=C(C=C2)C=C(C#N)C#N)C
InChI
InChI=1S/C22H21N3O2/c1-3-25(11-12-27-22(26)19-7-5-4-6-8-19)21-10-9-20(17(2)13-21)14-18(15-23)16-24/h4-10,13-14H,3,11-12H2,1-2H3
InChIKey
WKTUAHDEZZJAIH-UHFFFAOYSA-N
Compound name
2-[4-(2,2-dicyanoethenyl)-N-ethyl-3-methylanilino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

359.1634 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.17068 195.8
[M+Na]+ 382.15262 203.4
[M-H]- 358.15612 200.0
[M+NH4]+ 377.19722 203.6
[M+K]+ 398.12656 197.4
[M+H-H2O]+ 342.16066 178.2
[M+HCOO]- 404.16160 206.8
[M+CH3COO]- 418.17725 240.0
[M+Na-2H]- 380.13807 192.9
[M]+ 359.16285 188.8
[M]- 359.16395 188.8
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

patents stripe