CID 16956

Ethanaminium, n-[4-[bis[4-(diethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-n-ethyl-

Structural Information

Molecular Formula
C31H42N3
SMILES
CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=C(C=C3)N(CC)CC
InChI
InChI=1S/C31H42N3/c1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6/h13-24H,7-12H2,1-6H3/q+1
InChIKey
VYYRJGKHDDYUGK-UHFFFAOYSA-N
Compound name
[4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

44
References

8532
Patents

456.33786 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.34514 225.1
[M+Na]+ 479.32708 224.8
[M-H]- 455.33058 236.4
[M+NH4]+ 474.37168 233.6
[M+K]+ 495.30102 214.8
[M+H-H2O]+ 439.33512 215.3
[M+HCOO]- 501.33606 246.6
[M+CH3COO]- 515.35171 247.5
[M+Na-2H]- 477.31253 223.0
[M]+ 456.33731 225.0
[M]- 456.33841 225.0
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