CID 170614

Bis(isocyanatomethyl)cyclohexane

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂

SMILES

C1CCC(CC1)(CN=C=O)CN=C=O

InChI

InChI=1S/C10H14N2O2/c13-8-11-6-10(7-12-9-14)4-2-1-3-5-10/h1-7H2

InChIKey

QXRRAZIZHCWBQY-UHFFFAOYSA-N

Compound name

1,1-bis(isocyanatomethyl)cyclohexane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 11581
Patents: 194.10553 Da
Monoisotopic Mass: 4.0
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]+	195.11281	140.5
[M+Na]+	217.09475	145.6
[M-H]-	193.09825	145.9
[M+NH4]+	212.13935	162.1
[M+K]+	233.06869	144.7
[M+H-H2O]+	177.10279	134.2
[M+HCOO]-	239.10373	166.7
[M+CH3COO]-	253.11938	189.2
[M+Na-2H]-	215.08020	148.0
[M]+	194.10498	138.9
[M]-	194.10608	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe