CID 5473807

Astrazon red violet frr

Structural Information

Molecular Formula
C28H31N2O
SMILES
CCOC1=CC=C(C=C1)N(C)C2=CC=C(C=C2)/C=C/C3=[N+](C4=CC=CC=C4C3(C)C)C
InChI
InChI=1S/C28H31N2O/c1-6-31-24-18-16-23(17-19-24)29(4)22-14-11-21(12-15-22)13-20-27-28(2,3)25-9-7-8-10-26(25)30(27)5/h7-20H,6H2,1-5H3/q+1
InChIKey
HNYQMJCSFHEKEQ-UHFFFAOYSA-N
Compound name
N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

8
Patents

411.24365 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.25093 209.9
[M+Na]+ 434.23287 217.3
[M-H]- 410.23637 220.9
[M+NH4]+ 429.27747 223.9
[M+K]+ 450.20681 205.2
[M+H-H2O]+ 394.24091 201.5
[M+HCOO]- 456.24185 231.1
[M+CH3COO]- 470.25750 226.8
[M+Na-2H]- 432.21832 212.0
[M]+ 411.24310 212.9
[M]- 411.24420 212.9
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