CID 129948744

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

Structural Information

Molecular Formula
C7H5BrClNO2
SMILES
C1=C(C=NC(=C1CC(=O)O)Cl)Br
InChI
InChI=1S/C7H5BrClNO2/c8-5-1-4(2-6(11)12)7(9)10-3-5/h1,3H,2H2,(H,11,12)
InChIKey
MCMOYAPWDPXPAY-UHFFFAOYSA-N
Compound name
2-(5-bromo-2-chloro-3-pyridinyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.91922 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.926496 137.2
[M+Na]+ 271.908438 150.8
[M-H]- 247.911944 141.5
[M+NH4]+ 266.953043 157.4
[M+K]+ 287.882378 138.1
[M+H-H2O]+ 231.916480 138.1
[M+HCOO]- 293.917421 152.5
[M+CH3COO]- 307.933071 185.8
[M+Na-2H]- 269.893886 144.3
[M]+ 248.91867142 157.7
[M]- 248.91976858 157.7
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