CID 17718

2778-41-8

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₂

SMILES

CC(C)(C1=CC=C(C=C1)C(C)(C)N=C=O)N=C=O

InChI

InChI=1S/C14H16N2O2/c1-13(2,15-9-17)11-5-7-12(8-6-11)14(3,4)16-10-18/h5-8H,1-4H3

InChIKey

AGJCSCSSMFRMFQ-UHFFFAOYSA-N

Compound name

1,4-bis(2-isocyanatopropan-2-yl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7095
Patents: 244.12119 Da
Monoisotopic Mass: 4.6
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]+	245.12847	157.1
[M+Na]+	267.11041	167.5
[M+NH4]+	262.15501	163.5
[M+K]+	283.08435	161.9
[M-H]-	243.11391	158.6
[M+Na-2H]-	265.09586	163.4
[M]+	244.12064	158.9
[M]-	244.12174	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe