CID 3530992

3-isocyanato-4-methoxybiphenyl

Structural Information

Molecular Formula

C₁₄H₁₁NO₂

SMILES

COC1=C(C=C(C=C1)C2=CC=CC=C2)N=C=O

InChI

InChI=1S/C14H11NO2/c1-17-14-8-7-12(9-13(14)15-10-16)11-5-3-2-4-6-11/h2-9H,1H3

InChIKey

HVVGPDSYJRMTFV-UHFFFAOYSA-N

Compound name

2-isocyanato-1-methoxy-4-phenylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 225.07898 Da
Monoisotopic Mass: 4.3
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	147.4
[M+Na]+	248.068198	156.1
[M-H]-	224.071704	156.0
[M+NH4]+	243.112803	166.0
[M+K]+	264.042138	153.0
[M+H-H2O]+	208.076240	139.7
[M+HCOO]-	270.077181	175.2
[M+CH3COO]-	284.092831	193.5
[M+Na-2H]-	246.053646	155.0
[M]+	225.07843142	149.8
[M]-	225.07952858	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe