CID 3022000

92612-64-1

Structural Information

Molecular Formula

C₁₆H₁₈N₂O₂

SMILES

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

InChI

InChI=1S/C16H18N2O2/c1-12-2-3-14(9-16(12)18-11-20)8-13-4-6-15(7-5-13)17-10-19/h2-3,9,13,15H,4-8H2,1H3

InChIKey

OKFSMWLCRSNGEA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
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