CID 21360563

1-isocyano-3-(propan-2-yl)benzene

Structural Information

Molecular Formula

C₁₀H₁₁N

SMILES

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

InChI

InChI=1S/C10H11N/c1-8(2)9-5-4-6-10(7-9)11-3/h4-8H,1-2H3

InChIKey

LJUPHNZVBXVDAE-UHFFFAOYSA-N

Compound name

1-isocyano-3-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 178
Patents: 145.08914 Da
Monoisotopic Mass: 2.8
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]+	146.096416	136.8
[M+Na]+	168.078358	146.3
[M-H]-	144.081864	139.0
[M+NH4]+	163.122963	155.5
[M+K]+	184.052298	138.4
[M+H-H2O]+	128.086400	129.7
[M+HCOO]-	190.087341	155.7
[M+CH3COO]-	204.102991	181.7
[M+Na-2H]-	166.063806	142.6
[M]+	145.08859142	128.6
[M]-	145.08968858	128.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe