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

148
Patents

318.06058 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.06786 167.2
[M+Na]+ 341.04980 178.2
[M-H]- 317.05330 174.1
[M+NH4]+ 336.09440 182.7
[M+K]+ 357.02374 159.5
[M+H-H2O]+ 301.05784 167.0
[M+HCOO]- 363.05878 187.0
[M+CH3COO]- 377.07443 199.6
[M+Na-2H]- 339.03525 176.1
[M]+ 318.06003 185.1
[M]- 318.06113 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