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

0
Patents

185.02435 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.03163 133.6
[M+Na]+ 208.01357 143.7
[M-H]- 184.01707 135.2
[M+NH4]+ 203.05817 152.8
[M+K]+ 223.98751 140.0
[M+H-H2O]+ 168.02161 128.7
[M+HCOO]- 230.02255 150.9
[M+CH3COO]- 244.03820 178.4
[M+Na-2H]- 205.99902 139.0
[M]+ 185.02380 136.1
[M]- 185.02490 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

No patent data available for this compound.