CID 62393600

3-methyl-2-(pyridin-3-yl)butanoic acid

Structural Information

Molecular Formula
C10H13NO2
SMILES
CC(C)C(C1=CN=CC=C1)C(=O)O
InChI
InChI=1S/C10H13NO2/c1-7(2)9(10(12)13)8-4-3-5-11-6-8/h3-7,9H,1-2H3,(H,12,13)
InChIKey
ZKDCKGIFVNLHSZ-UHFFFAOYSA-N
Compound name
3-methyl-2-pyridin-3-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

179.09464 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.10192 139.0
[M+Na]+ 202.08386 145.1
[M-H]- 178.08736 139.8
[M+NH4]+ 197.12846 156.8
[M+K]+ 218.05780 143.8
[M+H-H2O]+ 162.09190 132.6
[M+HCOO]- 224.09284 158.2
[M+CH3COO]- 238.10849 180.1
[M+Na-2H]- 200.06931 142.6
[M]+ 179.09409 138.3
[M]- 179.09519 138.3
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