CID 90695

Propanenitrile, 3-[[2-(benzoyloxy)ethyl]phenylamino]-

Structural Information

Molecular Formula
C18H18N2O2
SMILES
C1=CC=C(C=C1)C(=O)OCCN(CCC#N)C2=CC=CC=C2
InChI
InChI=1S/C18H18N2O2/c19-12-7-13-20(17-10-5-2-6-11-17)14-15-22-18(21)16-8-3-1-4-9-16/h1-6,8-11H,7,13-15H2
InChIKey
UJTRMFNKHYGXDI-UHFFFAOYSA-N
Compound name
2-[N-(2-cyanoethyl)anilino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

35
Patents

294.13684 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.144116 174.1
[M+Na]+ 317.126058 180.7
[M-H]- 293.129564 179.4
[M+NH4]+ 312.170663 187.1
[M+K]+ 333.099998 176.0
[M+H-H2O]+ 277.134100 158.6
[M+HCOO]- 339.135041 194.1
[M+CH3COO]- 353.150691 216.4
[M+Na-2H]- 315.111506 177.3
[M]+ 294.13629142 170.6
[M]- 294.13738858 170.6
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