CID 261476

2744-17-4

Structural Information

Molecular Formula

C₁₂H₁₇N₃O₄

SMILES

CCOC(=O)NC(C1=CN=CC=C1)NC(=O)OCC

InChI

InChI=1S/C12H17N3O4/c1-3-18-11(16)14-10(15-12(17)19-4-2)9-6-5-7-13-8-9/h5-8,10H,3-4H2,1-2H3,(H,14,16)(H,15,17)

InChIKey

OJLNBESQHKKMFU-UHFFFAOYSA-N

Compound name

ethyl N-[(ethoxycarbonylamino)-pyridin-3-ylmethyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 267.12192 Da
Monoisotopic Mass: 1.0
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]+	268.12920	161.0
[M+Na]+	290.11114	168.6
[M+NH4]+	285.15574	165.5
[M+K]+	306.08508	165.4
[M-H]-	266.11464	160.6
[M+Na-2H]-	288.09659	164.6
[M]+	267.12137	161.3
[M]-	267.12247	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe