CID 71757783

2-(5-bromo-2-methoxypyridin-3-yl)acetic acid

Structural Information

Molecular Formula
C8H8BrNO3
SMILES
COC1=C(C=C(C=N1)Br)CC(=O)O
InChI
InChI=1S/C8H8BrNO3/c1-13-8-5(3-7(11)12)2-6(9)4-10-8/h2,4H,3H2,1H3,(H,11,12)
InChIKey
IKNLMQJLSHPJMJ-UHFFFAOYSA-N
Compound name
2-(5-bromo-2-methoxypyridin-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

244.96877 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.97605 140.4
[M+Na]+ 267.95799 152.4
[M-H]- 243.96149 144.5
[M+NH4]+ 263.00259 159.7
[M+K]+ 283.93193 142.0
[M+H-H2O]+ 227.96603 140.0
[M+HCOO]- 289.96697 159.9
[M+CH3COO]- 303.98262 186.9
[M+Na-2H]- 265.94344 147.2
[M]+ 244.96822 160.7
[M]- 244.96932 160.7
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