CID 647833

4-((5-bromopyridin-2-yl)amino)-4-oxobutanoic acid

Structural Information

Molecular Formula
C9H9BrN2O3
SMILES
C1=CC(=NC=C1Br)NC(=O)CCC(=O)O
InChI
InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13)
InChIKey
XFYYQDHEDOXWGA-UHFFFAOYSA-N
Compound name
4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

576
Patents

271.97964 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.98692 148.2
[M+Na]+ 294.96886 157.9
[M-H]- 270.97236 151.7
[M+NH4]+ 290.01346 165.6
[M+K]+ 310.94280 146.8
[M+H-H2O]+ 254.97690 146.7
[M+HCOO]- 316.97784 167.5
[M+CH3COO]- 330.99349 192.7
[M+Na-2H]- 292.95431 154.1
[M]+ 271.97909 166.3
[M]- 271.98019 166.3
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