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: 138
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]+	224.070596	146.8
[M+Na]+	246.052538	154.6
[M-H]-	222.056044	155.1
[M+NH4]+	241.097143	165.0
[M+K]+	262.026478	151.3
[M+H-H2O]+	206.060580	139.1
[M+HCOO]-	268.061521	173.8
[M+CH3COO]-	282.077171	192.3
[M+Na-2H]-	244.037986	153.9
[M]+	223.06277142	147.5
[M]-	223.06386858	147.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe