CID 5214898

2-(4-biphenyl)ethyl isocyanate

Structural Information

Molecular Formula

C₁₅H₁₃NO

SMILES

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

InChI

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

InChIKey

MNLXNPZLWAYHNL-UHFFFAOYSA-N

Compound name

1-(2-isocyanatoethyl)-4-phenylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 223.09972 Da
Monoisotopic Mass: 4.5
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]+	224.10700	149.0
[M+Na]+	246.08894	156.4
[M-H]-	222.09244	156.9
[M+NH4]+	241.13354	167.4
[M+K]+	262.06288	152.4
[M+H-H2O]+	206.09698	141.1
[M+HCOO]-	268.09792	176.2
[M+CH3COO]-	282.11357	193.3
[M+Na-2H]-	244.07439	156.7
[M]+	223.09917	149.9
[M]-	223.10027	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe