CID 17367

2556-36-7

Structural Information

Molecular Formula

C₈H₁₀N₂O₂

SMILES

C1CC(CCC1N=C=O)N=C=O

InChI

InChI=1S/C8H10N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h7-8H,1-4H2

InChIKey

CDMDQYCEEKCBGR-UHFFFAOYSA-N

Compound name

1,4-diisocyanatocyclohexane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 77404
Patents: 166.07423 Da
Monoisotopic Mass: 3.0
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]+	167.08151	131.9
[M+Na]+	189.06345	137.9
[M-H]-	165.06695	137.7
[M+NH4]+	184.10805	153.0
[M+K]+	205.03739	137.3
[M+H-H2O]+	149.07149	125.4
[M+HCOO]-	211.07243	158.7
[M+CH3COO]-	225.08808	184.7
[M+Na-2H]-	187.04890	138.7
[M]+	166.07368	129.7
[M]-	166.07478	129.7

Literature stripe

literature stripe

Patent stripe

patents stripe