CID 16737138

4-bromo-2,3,5-trimethylpyridin-1-ium-1-olate

Structural Information

Molecular Formula
C8H10BrNO
SMILES
CC1=C[N+](=C(C(=C1Br)C)C)[O-]
InChI
InChI=1S/C8H10BrNO/c1-5-4-10(11)7(3)6(2)8(5)9/h4H,1-3H3
InChIKey
XJTFVTIYKKOOCN-UHFFFAOYSA-N
Compound name
4-bromo-2,3,5-trimethyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

214.99458 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.001856 137.8
[M+Na]+ 237.983798 151.9
[M-H]- 213.987304 142.8
[M+NH4]+ 233.028403 159.1
[M+K]+ 253.957738 136.7
[M+H-H2O]+ 197.991840 142.9
[M+HCOO]- 259.992781 158.4
[M+CH3COO]- 274.008431 178.7
[M+Na-2H]- 235.969246 146.1
[M]+ 214.99403142 156.5
[M]- 214.99512858 156.5
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