CID 546159

209527-06-0

Structural Information

Molecular Formula

C₁₂H₁₇N₃O₄

SMILES

CC(C)(C)OC(=O)NC(CC1=NC=CN=C1)C(=O)O

InChI

InChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-9(10(16)17)6-8-7-13-4-5-14-8/h4-5,7,9H,6H2,1-3H3,(H,15,18)(H,16,17)

InChIKey

VAVJDYKVIJZYEL-UHFFFAOYSA-N

Compound name

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazin-2-ylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 267.12192 Da
Monoisotopic Mass: 0.4
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]+	268.129196	161.1
[M+Na]+	290.111138	166.0
[M-H]-	266.114644	160.5
[M+NH4]+	285.155743	173.5
[M+K]+	306.085078	165.2
[M+H-H2O]+	250.119180	153.3
[M+HCOO]-	312.120121	178.4
[M+CH3COO]-	326.135771	195.6
[M+Na-2H]-	288.096586	165.2
[M]+	267.12137142	162.1
[M]-	267.12246858	162.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe