CID 167741543

5-(2-{[(tert-butoxy)carbonyl]amino}ethoxy)pyridine-3-carboxylic acid

Structural Information

Molecular Formula
C13H18N2O5
SMILES
CC(C)(C)OC(=O)NCCOC1=CN=CC(=C1)C(=O)O
InChI
InChI=1S/C13H18N2O5/c1-13(2,3)20-12(18)15-4-5-19-10-6-9(11(16)17)7-14-8-10/h6-8H,4-5H2,1-3H3,(H,15,18)(H,16,17)
InChIKey
OXJCBTWGLKQGOG-UHFFFAOYSA-N
Compound name
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.12158 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.128856 163.8
[M+Na]+ 305.110798 169.3
[M-H]- 281.114304 164.6
[M+NH4]+ 300.155403 177.3
[M+K]+ 321.084738 168.6
[M+H-H2O]+ 265.118840 156.6
[M+HCOO]- 327.119781 183.2
[M+CH3COO]- 341.135431 198.3
[M+Na-2H]- 303.096246 167.8
[M]+ 282.12103142 167.2
[M]- 282.12212858 167.2
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.