CID 105487408

3-(2-bromopyridin-3-yl)propanoic acid

Structural Information

Molecular Formula
C8H8BrNO2
SMILES
C1=CC(=C(N=C1)Br)CCC(=O)O
InChI
InChI=1S/C8H8BrNO2/c9-8-6(2-1-5-10-8)3-4-7(11)12/h1-2,5H,3-4H2,(H,11,12)
InChIKey
YWYXKJQVNFLXNC-UHFFFAOYSA-N
Compound name
3-(2-bromopyridin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

228.97385 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.98113 138.6
[M+Na]+ 251.96307 149.9
[M-H]- 227.96657 142.4
[M+NH4]+ 247.00767 158.3
[M+K]+ 267.93701 139.0
[M+H-H2O]+ 211.97111 138.4
[M+HCOO]- 273.97205 157.9
[M+CH3COO]- 287.98770 183.9
[M+Na-2H]- 249.94852 146.0
[M]+ 228.97330 157.3
[M]- 228.97440 157.3
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