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

3
Annotation Hits: 1
References: 6305
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]+	212.200896	154.3
[M+Na]+	234.182838	158.8
[M-H]-	210.186344	154.8
[M+NH4]+	229.227443	173.7
[M+K]+	250.156778	157.0
[M+H-H2O]+	194.190880	148.0
[M+HCOO]-	256.191821	179.0
[M+CH3COO]-	270.207471	195.5
[M+Na-2H]-	232.168286	158.5
[M]+	211.19307142	159.4
[M]-	211.19416858	159.4

Literature stripe

literature stripe

Patent stripe

patents stripe