CID 218197

5-(3,4-dichlorobutyl)picolinic acid

Structural Information

Molecular Formula
C10H11Cl2NO2
SMILES
C1=CC(=NC=C1CCC(CCl)Cl)C(=O)O
InChI
InChI=1S/C10H11Cl2NO2/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
LQSDMYANSZGGQH-UHFFFAOYSA-N
Compound name
5-(3,4-dichlorobutyl)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

247.01668 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.02396 147.6
[M+Na]+ 270.00590 155.9
[M-H]- 246.00940 147.8
[M+NH4]+ 265.05050 164.2
[M+K]+ 285.97984 150.8
[M+H-H2O]+ 230.01394 142.8
[M+HCOO]- 292.01488 158.2
[M+CH3COO]- 306.03053 188.8
[M+Na-2H]- 267.99135 150.8
[M]+ 247.01613 150.9
[M]- 247.01723 150.9
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