CID 4122775

3-benzylphenyl isocyanate

Structural Information

Molecular Formula

C₁₄H₁₁NO

SMILES

C1=CC=C(C=C1)CC2=CC(=CC=C2)N=C=O

InChI

InChI=1S/C14H11NO/c16-11-15-14-8-4-7-13(10-14)9-12-5-2-1-3-6-12/h1-8,10H,9H2

InChIKey

OUMFOCWUDYJGHI-UHFFFAOYSA-N

Compound name

1-benzyl-3-isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 209.08406 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]+	210.09134	146.4
[M+Na]+	232.07328	161.7
[M+NH4]+	227.11788	155.8
[M+K]+	248.04722	152.5
[M-H]-	208.07678	152.4
[M+Na-2H]-	230.05873	157.6
[M]+	209.08351	150.4
[M]-	209.08461	150.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe