CID 21949790

473924-63-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

252.11101 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11829 156.8
[M+Na]+ 275.10023 162.9
[M-H]- 251.10373 157.8
[M+NH4]+ 270.14483 171.6
[M+K]+ 291.07417 161.8
[M+H-H2O]+ 235.10827 150.0
[M+HCOO]- 297.10921 176.3
[M+CH3COO]- 311.12486 193.1
[M+Na-2H]- 273.08568 161.1
[M]+ 252.11046 158.4
[M]- 252.11156 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

literature stripe

Patent stripe

patents stripe