CID 48880

Brn 0417964

Structural Information

Molecular Formula

C₁₄H₂₂N₄O₂

SMILES

CCC(C)(C)N=C(NC1=CN=CC=C1)NC(=O)OCC

InChI

InChI=1S/C14H22N4O2/c1-5-14(3,4)18-12(17-13(19)20-6-2)16-11-8-7-9-15-10-11/h7-10H,5-6H2,1-4H3,(H2,16,17,18,19)

InChIKey

ZXZNOYYBACIEFA-UHFFFAOYSA-N

Compound name

ethyl N-[N'-(2-methylbutan-2-yl)-N-pyridin-3-ylcarbamimidoyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 278.1743 Da
Monoisotopic Mass: 2.6
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]+	279.181576	167.9
[M+Na]+	301.163518	171.7
[M-H]-	277.167024	171.0
[M+NH4]+	296.208123	182.3
[M+K]+	317.137458	170.6
[M+H-H2O]+	261.171560	159.4
[M+HCOO]-	323.172501	191.4
[M+CH3COO]-	337.188151	207.6
[M+Na-2H]-	299.148966	173.4
[M]+	278.17375142	169.0
[M]-	278.17484858	169.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.