CID 118172952

1799890-65-5

Structural Information

Molecular Formula
C9H11NO3
SMILES
CC(C)(C1=CC=CC(=N1)C(=O)O)O
InChI
InChI=1S/C9H11NO3/c1-9(2,13)7-5-3-4-6(10-7)8(11)12/h3-5,13H,1-2H3,(H,11,12)
InChIKey
ROPSAGXDMZTJNZ-UHFFFAOYSA-N
Compound name
6-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

181.0739 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.081176 137.6
[M+Na]+ 204.063118 145.4
[M-H]- 180.066624 137.6
[M+NH4]+ 199.107723 155.0
[M+K]+ 220.037058 143.5
[M+H-H2O]+ 164.071160 132.1
[M+HCOO]- 226.072101 156.1
[M+CH3COO]- 240.087751 176.3
[M+Na-2H]- 202.048566 143.7
[M]+ 181.07335142 137.1
[M]- 181.07444858 137.1
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