CID 58858

Malononitrile, (n-(2-oxazolin-2-yl)-n-(5,6,7,8-tetrahydro-1-naphthyl)aminomethyl)-

Structural Information

Molecular Formula
C17H18N4O
SMILES
C1CCC2=C(C1)C=CC=C2N(CC(C#N)C#N)C3=NCCO3
InChI
InChI=1S/C17H18N4O/c18-10-13(11-19)12-21(17-20-8-9-22-17)16-7-3-5-14-4-1-2-6-15(14)16/h3,5,7,13H,1-2,4,6,8-9,12H2
InChIKey
YSCCRNNFOIYVEK-UHFFFAOYSA-N
Compound name
2-[[4,5-dihydro-1,3-oxazol-2-yl(5,6,7,8-tetrahydronaphthalen-1-yl)amino]methyl]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.14807 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.155346 173.8
[M+Na]+ 317.137288 181.8
[M-H]- 293.140794 177.1
[M+NH4]+ 312.181893 183.1
[M+K]+ 333.111228 174.9
[M+H-H2O]+ 277.145330 155.8
[M+HCOO]- 339.146271 182.3
[M+CH3COO]- 353.161921 179.0
[M+Na-2H]- 315.122736 173.6
[M]+ 294.14752142 163.7
[M]- 294.14861858 163.7
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.