CID 2802539

2-(5-bromopyridin-3-yl)acetic acid

Structural Information

Molecular Formula
C7H6BrNO2
SMILES
C1=C(C=NC=C1Br)CC(=O)O
InChI
InChI=1S/C7H6BrNO2/c8-6-1-5(2-7(10)11)3-9-4-6/h1,3-4H,2H2,(H,10,11)
InChIKey
UETIDNDXXGCJCE-UHFFFAOYSA-N
Compound name
2-(5-bromo-3-pyridinyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

463
Patents

214.95819 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.965466 133.9
[M+Na]+ 237.947408 145.7
[M-H]- 213.950914 138.0
[M+NH4]+ 232.992013 154.2
[M+K]+ 253.921348 135.0
[M+H-H2O]+ 197.955450 133.9
[M+HCOO]- 259.956391 153.6
[M+CH3COO]- 273.972041 181.1
[M+Na-2H]- 235.932856 141.9
[M]+ 214.95764142 152.3
[M]- 214.95873858 152.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe