CID 64146674

1404637-80-4

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₄

SMILES

CC(C)(C)OC(=O)N(C)C(C1=CN=CC=C1)C(=O)O

InChI

InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15(4)10(11(16)17)9-6-5-7-14-8-9/h5-8,10H,1-4H3,(H,16,17)

InChIKey

ZCPWXBPAGGQUNW-UHFFFAOYSA-N

Compound name

2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridin-3-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.12665 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	267.133926	160.1
[M+Na]+	289.115868	164.9
[M-H]-	265.119374	162.3
[M+NH4]+	284.160473	174.7
[M+K]+	305.089808	165.5
[M+H-H2O]+	249.123910	153.1
[M+HCOO]-	311.124851	179.0
[M+CH3COO]-	325.140501	199.2
[M+Na-2H]-	287.101316	162.9
[M]+	266.12610142	162.4
[M]-	266.12719858	162.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.