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-methoxy-3-pyridinyl)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]+ 245.976046 140.4
[M+Na]+ 267.957988 152.4
[M-H]- 243.961494 144.5
[M+NH4]+ 263.002593 159.7
[M+K]+ 283.931928 142.0
[M+H-H2O]+ 227.966030 140.0
[M+HCOO]- 289.966971 159.9
[M+CH3COO]- 303.982621 186.9
[M+Na-2H]- 265.943436 147.2
[M]+ 244.96822142 160.7
[M]- 244.96931858 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