CID 74789589

1259326-49-2

Structural Information

Molecular Formula
C8H8BrNO2
SMILES
CC1=CC(=C(N=C1C)Br)C(=O)O
InChI
InChI=1S/C8H8BrNO2/c1-4-3-6(8(11)12)7(9)10-5(4)2/h3H,1-2H3,(H,11,12)
InChIKey
CVXABAFQUPHQLH-UHFFFAOYSA-N
Compound name
2-bromo-5,6-dimethylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.97385 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.981126 137.1
[M+Na]+ 251.963068 150.1
[M-H]- 227.966574 141.7
[M+NH4]+ 247.007673 157.4
[M+K]+ 267.937008 139.2
[M+H-H2O]+ 211.971110 137.2
[M+HCOO]- 273.972051 156.4
[M+CH3COO]- 287.987701 186.1
[M+Na-2H]- 249.948516 143.3
[M]+ 228.97330142 156.5
[M]- 228.97439858 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

No patent data available for this compound.