CID 28400003

960060-85-9

Structural Information

Molecular Formula
C9H12N2O2
SMILES
CC(C)NC1=NC=C(C=C1)C(=O)O
InChI
InChI=1S/C9H12N2O2/c1-6(2)11-8-4-3-7(5-10-8)9(12)13/h3-6H,1-2H3,(H,10,11)(H,12,13)
InChIKey
ORJYNQYULBKEFU-UHFFFAOYSA-N
Compound name
6-(propan-2-ylamino)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

180.08987 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.09715 138.4
[M+Na]+ 203.07909 145.2
[M-H]- 179.08259 139.6
[M+NH4]+ 198.12369 156.1
[M+K]+ 219.05303 143.6
[M+H-H2O]+ 163.08713 131.8
[M+HCOO]- 225.08807 159.9
[M+CH3COO]- 239.10372 182.3
[M+Na-2H]- 201.06454 143.3
[M]+ 180.08932 137.5
[M]- 180.09042 137.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe