CID 301077

4-isocyanatobenzophenone

Structural Information

Molecular Formula

C₁₄H₉NO₂

SMILES

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

InChI

InChI=1S/C14H9NO2/c16-10-15-13-8-6-12(7-9-13)14(17)11-4-2-1-3-5-11/h1-9H

InChIKey

UUUAWYNSKSCNMD-UHFFFAOYSA-N

Compound name

(4-isocyanatophenyl)-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 130
Patents: 223.06332 Da
Monoisotopic Mass: 4.2
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]+	224.07060	148.6
[M+Na]+	246.05254	163.1
[M+NH4]+	241.09714	157.1
[M+K]+	262.02648	155.2
[M-H]-	222.05604	153.7
[M+Na-2H]-	244.03799	158.9
[M]+	223.06277	152.1
[M]-	223.06387	152.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe