CID 12258391

2,2-diphenylethyl isocyanate

Structural Information

Molecular Formula

C₁₅H₁₃NO

SMILES

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

InChI

InChI=1S/C15H13NO/c17-12-16-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11H2

InChIKey

SANCUGBZSMVASH-UHFFFAOYSA-N

Compound name

(2-isocyanato-1-phenylethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 211
Patents: 223.09972 Da
Monoisotopic Mass: 4.4
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]+	224.106996	149.7
[M+Na]+	246.088938	155.8
[M-H]-	222.092444	157.3
[M+NH4]+	241.133543	167.7
[M+K]+	262.062878	152.3
[M+H-H2O]+	206.096980	141.7
[M+HCOO]-	268.097921	176.0
[M+CH3COO]-	282.113571	193.1
[M+Na-2H]-	244.074386	156.9
[M]+	223.09917142	149.6
[M]-	223.10026858	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe