CID 10423585

N-[3-cyano-3-[4-(dicyanomethyl)phenyl]-2-propenylidene]-n-ethyl-ethaniminium inner salt

Structural Information

Molecular Formula
C17H16N4
SMILES
CCN(CC)/C=C/C(=C1C=CC(=C(C#N)C#N)C=C1)C#N
InChI
InChI=1S/C17H16N4/c1-3-21(4-2)10-9-16(11-18)14-5-7-15(8-6-14)17(12-19)13-20/h5-10H,3-4H2,1-2H3/b10-9+
InChIKey
XURNBIJGNBABLW-MDZDMXLPSA-N
Compound name
2-[4-[(E)-1-cyano-3-(diethylamino)prop-2-enylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

276.13748 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14476 182.7
[M+Na]+ 299.12670 189.2
[M-H]- 275.13020 186.4
[M+NH4]+ 294.17130 189.0
[M+K]+ 315.10064 185.3
[M+H-H2O]+ 259.13474 168.9
[M+HCOO]- 321.13568 187.5
[M+CH3COO]- 335.15133 242.2
[M+Na-2H]- 297.11215 179.0
[M]+ 276.13693 174.4
[M]- 276.13803 174.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe