CID 11948526

1,5-diisocyanatopentane

Structural Information

Molecular Formula

C₇H₁₀N₂O₂

SMILES

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

InChI

InChI=1S/C7H10N2O2/c10-6-8-4-2-1-3-5-9-7-11/h1-5H2

InChIKey

DFPJRUKWEPYFJT-UHFFFAOYSA-N

Compound name

1,5-diisocyanatopentane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 30270
Patents: 154.07423 Da
Monoisotopic Mass: 2.8
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]+	155.08151	130.0
[M+Na]+	177.06345	137.2
[M-H]-	153.06695	132.9
[M+NH4]+	172.10805	151.8
[M+K]+	193.03739	137.0
[M+H-H2O]+	137.07149	124.0
[M+HCOO]-	199.07243	159.8
[M+CH3COO]-	213.08808	184.3
[M+Na-2H]-	175.04890	138.2
[M]+	154.07368	133.9
[M]-	154.07478	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe