CID 77873

Dodecyl isocyanate

Structural Information

Molecular Formula

C₁₃H₂₅NO

SMILES

CCCCCCCCCCCCN=C=O

InChI

InChI=1S/C13H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h2-12H2,1H3

InChIKey

YIDSTEJLDQMWBR-UHFFFAOYSA-N

Compound name

1-isocyanatododecane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 5734
Patents: 211.19362 Da
Monoisotopic Mass: 6.6
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]+	212.20090	154.3
[M+Na]+	234.18284	163.4
[M+NH4]+	229.22744	161.3
[M+K]+	250.15678	155.2
[M-H]-	210.18634	154.5
[M+Na-2H]-	232.16829	157.3
[M]+	211.19307	155.4
[M]-	211.19417	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe