CID 350453

Butane, 1,4-diisocyanato-

Structural Information

Molecular Formula

C₆H₈N₂O₂

SMILES

C(CCN=C=O)CN=C=O

InChI

InChI=1S/C6H8N2O2/c9-5-7-3-1-2-4-8-6-10/h1-4H2

InChIKey

OVBFMUAFNIIQAL-UHFFFAOYSA-N

Compound name

1,4-diisocyanatobutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 27
References: 102397
Patents: 140.05858 Da
Monoisotopic Mass: 2.5
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]+	141.06586	125.4
[M+Na]+	163.04780	133.0
[M-H]-	139.05130	128.5
[M+NH4]+	158.09240	147.8
[M+K]+	179.02174	133.1
[M+H-H2O]+	123.05584	119.6
[M+HCOO]-	185.05678	155.5
[M+CH3COO]-	199.07243	181.2
[M+Na-2H]-	161.03325	134.1
[M]+	140.05803	128.9
[M]-	140.05913	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe