CID 4594009

1-tert-butyl-3-ethylcarbodiimide

Structural Information

Molecular Formula

C₇H₁₄N₂

SMILES

CCN=C=NC(C)(C)C

InChI

InChI=1S/C7H14N2/c1-5-8-6-9-7(2,3)4/h5H2,1-4H3

InChIKey

AXTNYCDVWRSOCU-UHFFFAOYSA-N

Compound name

N'-tert-butyl-N-ethylmethanediimine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1174
Patents: 126.1157 Da
Monoisotopic Mass: 2.4
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]+	127.122976	127.7
[M+Na]+	149.104918	135.0
[M-H]-	125.108424	131.1
[M+NH4]+	144.149523	151.2
[M+K]+	165.078858	135.5
[M+H-H2O]+	109.112960	122.8
[M+HCOO]-	171.113901	155.1
[M+CH3COO]-	185.129551	181.7
[M+Na-2H]-	147.090366	136.4
[M]+	126.11515142	129.5
[M]-	126.11624858	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe