CID 6451276

Quaternium-51

Structural Information

Molecular Formula
C15H17BrN3
SMILES
CC[N+]1=C(C=CC=C1/C=C/NC2=NC=C(C=C2)Br)C
InChI
InChI=1S/C15H16BrN3/c1-3-19-12(2)5-4-6-14(19)9-10-17-15-8-7-13(16)11-18-15/h4-11H,3H2,1-2H3/p+1
InChIKey
LLGNGNOMIQEJCD-UHFFFAOYSA-O
Compound name
5-bromo-N-[(E)-2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

183
Patents

318.06058 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.067856 167.2
[M+Na]+ 341.049798 178.2
[M-H]- 317.053304 174.1
[M+NH4]+ 336.094403 182.7
[M+K]+ 357.023738 159.5
[M+H-H2O]+ 301.057840 167.0
[M+HCOO]- 363.058781 187.0
[M+CH3COO]- 377.074431 199.6
[M+Na-2H]- 339.035246 176.1
[M]+ 318.06003142 185.1
[M]- 318.06112858 185.1
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