CID 2733322

1,12-diisocyanatododecane

Structural Information

Molecular Formula

C₁₄H₂₄N₂O₂

SMILES

C(CCCCCCN=C=O)CCCCCN=C=O

InChI

InChI=1S/C14H24N2O2/c17-13-15-11-9-7-5-3-1-2-4-6-8-10-12-16-14-18/h1-12H2

InChIKey

GFNDFCFPJQPVQL-UHFFFAOYSA-N

Compound name

1,12-diisocyanatododecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 33673
Patents: 252.18378 Da
Monoisotopic Mass: 6.4
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]+	253.191056	161.7
[M+Na]+	275.172998	165.9
[M-H]-	251.176504	163.3
[M+NH4]+	270.217603	179.6
[M+K]+	291.146938	163.9
[M+H-H2O]+	235.181040	154.3
[M+HCOO]-	297.181981	189.2
[M+CH3COO]-	311.197631	205.6
[M+Na-2H]-	273.158446	166.2
[M]+	252.18323142	168.2
[M]-	252.18432858	168.2

Literature stripe

literature stripe

Patent stripe

patents stripe