CID 614607

5255-97-0

Structural Information

Molecular Formula
C16H17N3O2
SMILES
CCN(CC)C1=CC(=C(C=C1)C=C(C#N)C#N)OC(=O)C
InChI
InChI=1S/C16H17N3O2/c1-4-19(5-2)15-7-6-14(8-13(10-17)11-18)16(9-15)21-12(3)20/h6-9H,4-5H2,1-3H3
InChIKey
JJBFDYQYAKTQJC-UHFFFAOYSA-N
Compound name
[2-(2,2-dicyanoethenyl)-5-(diethylamino)phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

283.13208 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.13936 175.4
[M+Na]+ 306.12130 183.4
[M-H]- 282.12480 179.1
[M+NH4]+ 301.16590 185.8
[M+K]+ 322.09524 180.5
[M+H-H2O]+ 266.12934 159.3
[M+HCOO]- 328.13028 187.2
[M+CH3COO]- 342.14593 231.4
[M+Na-2H]- 304.10675 173.7
[M]+ 283.13153 169.2
[M]- 283.13263 169.2
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.