CID 24729664

2-{[(tert-butoxy)carbonyl]amino}-2-(pyridin-3-yl)acetic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

252.11101 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.118286 156.8
[M+Na]+ 275.100228 161.7
[M-H]- 251.103734 157.5
[M+NH4]+ 270.144833 171.2
[M+K]+ 291.074168 161.1
[M+H-H2O]+ 235.108270 149.9
[M+HCOO]- 297.109211 175.4
[M+CH3COO]- 311.124861 192.8
[M+Na-2H]- 273.085676 160.6
[M]+ 252.11046142 157.4
[M]- 252.11155858 157.4
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