CID 90926

Einecs 245-658-1

Structural Information

Molecular Formula
C28H27N6
SMILES
CC1=C(C(=NN1C2=CC=CC=C2)C)C=CC3=[N+](C4=NC5=CC=CC=C5N=C4N3CC=C)CC=C
InChI
InChI=1S/C28H27N6/c1-5-18-32-26(17-16-23-20(3)31-34(21(23)4)22-12-8-7-9-13-22)33(19-6-2)28-27(32)29-24-14-10-11-15-25(24)30-28/h5-17H,1-2,18-19H2,3-4H3/q+1
InChIKey
ZHGOQJLJDWFVIC-UHFFFAOYSA-N
Compound name
2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-1,3-bis(prop-2-enyl)imidazo[4,5-b]quinoxalin-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.2297 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.23698 222.2
[M+Na]+ 470.21892 234.4
[M-H]- 446.22242 228.0
[M+NH4]+ 465.26352 228.7
[M+K]+ 486.19286 217.1
[M+H-H2O]+ 430.22696 211.5
[M+HCOO]- 492.22790 238.1
[M+CH3COO]- 506.24355 229.7
[M+Na-2H]- 468.20437 222.7
[M]+ 447.22915 226.8
[M]- 447.23025 226.8
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.