CID 148911754

En300-1993073

Structural Information

Molecular Formula
C9H10ClNO2
SMILES
CC1=CC(=CN=C1Cl)CCC(=O)O
InChI
InChI=1S/C9H10ClNO2/c1-6-4-7(2-3-8(12)13)5-11-9(6)10/h4-5H,2-3H2,1H3,(H,12,13)
InChIKey
PITQSDQCTIUNFE-UHFFFAOYSA-N
Compound name
3-(6-chloro-5-methylpyridin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.04001 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.04729 138.3
[M+Na]+ 222.02923 148.0
[M-H]- 198.03273 139.7
[M+NH4]+ 217.07383 156.9
[M+K]+ 238.00317 144.1
[M+H-H2O]+ 182.03727 133.2
[M+HCOO]- 244.03821 155.2
[M+CH3COO]- 258.05386 181.4
[M+Na-2H]- 220.01468 143.2
[M]+ 199.03946 141.2
[M]- 199.04056 141.2
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.