CID 21425747

2377032-00-1

Structural Information

Molecular Formula
C8H9NO2
SMILES
CC1=CN=CC(=C1C)C(=O)O
InChI
InChI=1S/C8H9NO2/c1-5-3-9-4-7(6(5)2)8(10)11/h3-4H,1-2H3,(H,10,11)
InChIKey
KPDANYHJEWJPQM-UHFFFAOYSA-N
Compound name
4,5-dimethylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

151.06332 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.07060 129.8
[M+Na]+ 174.05254 142.8
[M+NH4]+ 169.09714 137.5
[M+K]+ 190.02648 137.6
[M-H]- 150.05604 130.5
[M+Na-2H]- 172.03799 136.0
[M]+ 151.06277 131.7
[M]- 151.06387 131.7
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