CID 61090

139-25-3

Structural Information

Molecular Formula

C₁₇H₁₄N₂O₂

SMILES

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

InChI

InChI=1S/C17H14N2O2/c1-12-7-14(3-5-16(12)18-10-20)9-15-4-6-17(19-11-21)13(2)8-15/h3-8H,9H2,1-2H3

InChIKey

DTZHXCBUWSTOPO-UHFFFAOYSA-N

Compound name

1-isocyanato-4-[(4-isocyanato-3-methylphenyl)methyl]-2-methylbenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 10547
Patents: 278.10553 Da
Monoisotopic Mass: 6.2
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]+	279.112806	162.5
[M+Na]+	301.094748	171.9
[M-H]-	277.098254	172.7
[M+NH4]+	296.139353	179.8
[M+K]+	317.068688	167.8
[M+H-H2O]+	261.102790	153.9
[M+HCOO]-	323.103731	192.1
[M+CH3COO]-	337.119381	210.2
[M+Na-2H]-	299.080196	167.8
[M]+	278.10498142	166.4
[M]-	278.10607858	166.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe