CID 44630157

260970-57-8

Structural Information

Molecular Formula
C12H16N2O4
SMILES
CC(C)(C)OC(=O)NCC1=CC(=NC=C1)C(=O)O
InChI
InChI=1S/C12H16N2O4/c1-12(2,3)18-11(17)14-7-8-4-5-13-9(6-8)10(15)16/h4-6H,7H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
BSNYTBOSHJFWQM-UHFFFAOYSA-N
Compound name
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

252.11101 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.118286 156.8
[M+Na]+ 275.100228 162.9
[M-H]- 251.103734 157.8
[M+NH4]+ 270.144833 171.6
[M+K]+ 291.074168 161.8
[M+H-H2O]+ 235.108270 150.0
[M+HCOO]- 297.109211 176.3
[M+CH3COO]- 311.124861 193.1
[M+Na-2H]- 273.085676 161.1
[M]+ 252.11046142 158.4
[M]- 252.11155858 158.4
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