CID 216720

5-(3,4-dibromobutyl)picolinic acid

Structural Information

Molecular Formula
C10H11Br2NO2
SMILES
C1=CC(=NC=C1CCC(CBr)Br)C(=O)O
InChI
InChI=1S/C10H11Br2NO2/c11-5-8(12)3-1-7-2-4-9(10(14)15)13-6-7/h2,4,6,8H,1,3,5H2,(H,14,15)
InChIKey
BHLDVPHVPKRBFM-UHFFFAOYSA-N
Compound name
5-(3,4-dibromobutyl)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

334.91565 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.92293 149.1
[M+Na]+ 357.90487 158.3
[M-H]- 333.90837 153.4
[M+NH4]+ 352.94947 165.3
[M+K]+ 373.87881 142.7
[M+H-H2O]+ 317.91291 156.4
[M+HCOO]- 379.91385 162.1
[M+CH3COO]- 393.92950 206.7
[M+Na-2H]- 355.89032 154.3
[M]+ 334.91510 183.1
[M]- 334.91620 183.1
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