CID 2759977

2-methylphenethylisocyanide

Structural Information

Molecular Formula

C₁₀H₁₁N

SMILES

CC1=CC=CC=C1CC[N+]#[C-]

InChI

InChI=1S/C10H11N/c1-9-5-3-4-6-10(9)7-8-11-2/h3-6H,7-8H2,1H3

InChIKey

SLVAZQHHIHLWHT-UHFFFAOYSA-N

Compound name

1-(2-isocyanoethyl)-2-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 145.08914 Da
Monoisotopic Mass: 2.7
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]+	146.09642	136.1
[M+Na]+	168.07836	145.8
[M-H]-	144.08186	138.2
[M+NH4]+	163.12296	154.8
[M+K]+	184.05230	137.5
[M+H-H2O]+	128.08640	128.9
[M+HCOO]-	190.08734	155.8
[M+CH3COO]-	204.10299	181.1
[M+Na-2H]-	166.06381	143.1
[M]+	145.08859	128.5
[M]-	145.08969	128.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe