CID 62272

75790-84-0

Structural Information

Molecular Formula

C₁₆H₁₂N₂O₂

SMILES

CC1=C(C=C(C=C1)CC2=CC=C(C=C2)N=C=O)N=C=O

InChI

InChI=1S/C16H12N2O2/c1-12-2-3-14(9-16(12)18-11-20)8-13-4-6-15(7-5-13)17-10-19/h2-7,9H,8H2,1H3

InChIKey

OYVQDJGKYZFGDE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 130
Patents: 264.08987 Da
Monoisotopic Mass: 5.8
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]+	265.097146	158.1
[M+Na]+	287.079088	167.0
[M-H]-	263.082594	168.1
[M+NH4]+	282.123693	175.6
[M+K]+	303.053028	163.1
[M+H-H2O]+	247.087130	149.5
[M+HCOO]-	309.088071	188.1
[M+CH3COO]-	323.103721	206.0
[M+Na-2H]-	285.064536	164.7
[M]+	264.08932142	161.3
[M]-	264.09041858	161.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe