CID 3022001

Einecs 296-365-0

Structural Information

Molecular Formula

C₁₆H₁₈N₂O₂

SMILES

CC1=C(C=CC(=C1)CC2CCC(CC2)N=C=O)N=C=O

InChI

InChI=1S/C16H18N2O2/c1-12-8-14(4-7-16(12)18-11-20)9-13-2-5-15(6-3-13)17-10-19/h4,7-8,13,15H,2-3,5-6,9H2,1H3

InChIKey

OXKKRUDDTDMSAF-UHFFFAOYSA-N

Compound name

1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]-2-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 270.13684 Da
Monoisotopic Mass: 5.6
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]+	271.144116	161.5
[M+Na]+	293.126058	167.2
[M-H]-	269.129564	170.2
[M+NH4]+	288.170663	178.5
[M+K]+	309.099998	163.9
[M+H-H2O]+	253.134100	153.0
[M+HCOO]-	315.135041	187.1
[M+CH3COO]-	329.150691	207.1
[M+Na-2H]-	291.111506	165.1
[M]+	270.13629142	160.3
[M]-	270.13738858	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe