CID 21347957

1-(benzyloxy)-4-(isocyanomethyl)benzene

Structural Information

Molecular Formula

C₁₅H₁₃NO

SMILES

[C-]#[N+]CC1=CC=C(C=C1)OCC2=CC=CC=C2

InChI

InChI=1S/C15H13NO/c1-16-11-13-7-9-15(10-8-13)17-12-14-5-3-2-4-6-14/h2-10H,11-12H2

InChIKey

VEPZHOKYMAOKAK-UHFFFAOYSA-N

Compound name

1-(isocyanomethyl)-4-phenylmethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 223.09972 Da
Monoisotopic Mass: 2.9
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	158.4
[M+Na]+	246.088938	167.4
[M-H]-	222.092444	162.2
[M+NH4]+	241.133543	173.5
[M+K]+	262.062878	156.5
[M+H-H2O]+	206.096980	149.1
[M+HCOO]-	268.097921	177.8
[M+CH3COO]-	282.113571	192.5
[M+Na-2H]-	244.074386	164.6
[M]+	223.09917142	150.9
[M]-	223.10026858	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe