CID 449798

112057-91-7

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

COC1=CC=C(C=C1)CC[N+]#[C-]

InChI

InChI=1S/C10H11NO/c1-11-8-7-9-3-5-10(12-2)6-4-9/h3-6H,7-8H2,2H3

InChIKey

PDTUZGARTMXQDY-UHFFFAOYSA-N

Compound name

1-(2-isocyanoethyl)-4-methoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 161.08406 Da
Monoisotopic Mass: 2.1
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]+	162.09134	139.0
[M+Na]+	184.07328	148.6
[M-H]-	160.07678	141.1
[M+NH4]+	179.11788	157.1
[M+K]+	200.04722	140.8
[M+H-H2O]+	144.08132	131.6
[M+HCOO]-	206.08226	158.9
[M+CH3COO]-	220.09791	182.8
[M+Na-2H]-	182.05873	146.0
[M]+	161.08351	132.6
[M]-	161.08461	132.6

Literature stripe

literature stripe

Patent stripe

patents stripe