CID 350245

Undecyl isocyanate

Structural Information

Molecular Formula

C₁₂H₂₃NO

SMILES

CCCCCCCCCCCN=C=O

InChI

InChI=1S/C12H23NO/c1-2-3-4-5-6-7-8-9-10-11-13-12-14/h2-11H2,1H3

InChIKey

JXAYHHMVMJVFPQ-UHFFFAOYSA-N

Compound name

1-isocyanatoundecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 981
Patents: 197.17796 Da
Monoisotopic Mass: 6.0
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]+	198.18524	149.8
[M+Na]+	220.16718	154.7
[M-H]-	196.17068	150.4
[M+NH4]+	215.21178	169.7
[M+K]+	236.14112	153.1
[M+H-H2O]+	180.17522	143.7
[M+HCOO]-	242.17616	174.8
[M+CH3COO]-	256.19181	192.5
[M+Na-2H]-	218.15263	154.5
[M]+	197.17741	154.5
[M]-	197.17851	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe