CID 5800725

4-[4-(dimethylamino)styryl]-1-docosylpyridinium bromide

Structural Information

Molecular Formula
C37H61N2
SMILES
CCCCCCCCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)N(C)C
InChI
InChI=1S/C37H61N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32-39-33-30-36(31-34-39)25-24-35-26-28-37(29-27-35)38(2)3/h24-31,33-34H,4-23,32H2,1-3H3/q+1
InChIKey
PVUMTHAOEHZGFO-UHFFFAOYSA-N
Compound name
4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

533.48346 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.49074 253.8
[M+Na]+ 556.47268 251.4
[M-H]- 532.47618 256.1
[M+NH4]+ 551.51728 257.8
[M+K]+ 572.44662 237.0
[M+H-H2O]+ 516.48072 243.1
[M+HCOO]- 578.48166 269.9
[M+CH3COO]- 592.49731 254.8
[M+Na-2H]- 554.45813 249.5
[M]+ 533.48291 260.3
[M]- 533.48401 260.3
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