CID 71440643

45172-15-4

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₄

SMILES

CCOC(=O)[C@H](CCCCN=C=O)N=C=O

InChI

InChI=1S/C10H14N2O4/c1-2-16-10(15)9(12-8-14)5-3-4-6-11-7-13/h9H,2-6H2,1H3/t9-/m0/s1

InChIKey

IGWTZHMYJZZIGC-VIFPVBQESA-N

Compound name

ethyl (2S)-2,6-diisocyanatohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 42
Patents: 226.09535 Da
Monoisotopic Mass: 3.3
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]+	227.10263	149.0
[M+Na]+	249.08457	154.7
[M-H]-	225.08807	151.6
[M+NH4]+	244.12917	167.7
[M+K]+	265.05851	155.0
[M+H-H2O]+	209.09261	142.3
[M+HCOO]-	271.09355	176.6
[M+CH3COO]-	285.10920	197.5
[M+Na-2H]-	247.07002	153.2
[M]+	226.09480	154.8
[M]-	226.09590	154.8

Literature stripe

literature stripe

Patent stripe

patents stripe