CID 109678

Einecs 269-008-1

Structural Information

Molecular Formula
C29H30ClN4
SMILES
CCN(CCC#N)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CCC#N)C=C2)C3=CC=CC=C3Cl
InChI
InChI=1S/C29H30ClN4/c1-3-33(21-7-19-31)25-15-11-23(12-16-25)29(27-9-5-6-10-28(27)30)24-13-17-26(18-14-24)34(4-2)22-8-20-32/h5-6,9-18H,3-4,7-8,21-22H2,1-2H3/q+1
InChIKey
ZMHAOKXJVPXDRO-UHFFFAOYSA-N
Compound name
[4-[(2-chlorophenyl)-[4-[2-cyanoethyl(ethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-ethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.2159 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.22318 225.0
[M+Na]+ 492.20512 232.2
[M-H]- 468.20862 230.2
[M+NH4]+ 487.24972 230.1
[M+K]+ 508.17906 218.2
[M+H-H2O]+ 452.21316 208.4
[M+HCOO]- 514.21410 232.1
[M+CH3COO]- 528.22975 250.9
[M+Na-2H]- 490.19057 220.9
[M]+ 469.21535 216.7
[M]- 469.21645 216.7
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.