CID 84660316

5-chloro-2-ethyl-pyridine-3-carboxylic acid

Structural Information

Molecular Formula
C8H8ClNO2
SMILES
CCC1=C(C=C(C=N1)Cl)C(=O)O
InChI
InChI=1S/C8H8ClNO2/c1-2-7-6(8(11)12)3-5(9)4-10-7/h3-4H,2H2,1H3,(H,11,12)
InChIKey
PTISKBHCXHEQMN-UHFFFAOYSA-N
Compound name
5-chloro-2-ethylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

185.02435 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.031626 133.6
[M+Na]+ 208.013568 143.7
[M-H]- 184.017074 135.2
[M+NH4]+ 203.058173 152.8
[M+K]+ 223.987508 140.0
[M+H-H2O]+ 168.021610 128.7
[M+HCOO]- 230.022551 150.9
[M+CH3COO]- 244.038201 178.4
[M+Na-2H]- 205.999016 139.0
[M]+ 185.02380142 136.1
[M]- 185.02489858 136.1
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