CID 256268

4-(benzyloxy)phenyl isocyanate

Structural Information

Molecular Formula

C₁₄H₁₁NO₂

SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)N=C=O

InChI

InChI=1S/C14H11NO2/c16-11-15-13-6-8-14(9-7-13)17-10-12-4-2-1-3-5-12/h1-9H,10H2

InChIKey

HFIHSWMJFCMLJE-UHFFFAOYSA-N

Compound name

1-isocyanato-4-phenylmethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 409
Patents: 225.07898 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]+	226.086256	147.7
[M+Na]+	248.068198	155.4
[M-H]-	224.071704	155.8
[M+NH4]+	243.112803	165.9
[M+K]+	264.042138	152.2
[M+H-H2O]+	208.076240	139.7
[M+HCOO]-	270.077181	175.5
[M+CH3COO]-	284.092831	192.4
[M+Na-2H]-	246.053646	155.9
[M]+	225.07843142	149.6
[M]-	225.07952858	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe