CID 206361

49751-46-4

Structural Information

Molecular Formula
C10H12ClNO2
SMILES
CC(CCC1=CN=C(C=C1)C(=O)O)Cl
InChI
InChI=1S/C10H12ClNO2/c1-7(11)2-3-8-4-5-9(10(13)14)12-6-8/h4-7H,2-3H2,1H3,(H,13,14)
InChIKey
UMTVPJSYONKRSV-UHFFFAOYSA-N
Compound name
5-(3-chlorobutyl)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.05565 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.06293 143.3
[M+Na]+ 236.04487 151.3
[M-H]- 212.04837 144.2
[M+NH4]+ 231.08947 160.9
[M+K]+ 252.01881 147.5
[M+H-H2O]+ 196.05291 137.7
[M+HCOO]- 258.05385 158.9
[M+CH3COO]- 272.06950 184.1
[M+Na-2H]- 234.03032 147.0
[M]+ 213.05510 145.5
[M]- 213.05620 145.5
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.