CID 21360563

Schembl4734650

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]+	146.09642	136.8
[M+Na]+	168.07836	146.3
[M-H]-	144.08186	139.0
[M+NH4]+	163.12296	155.5
[M+K]+	184.05230	138.4
[M+H-H2O]+	128.08640	129.7
[M+HCOO]-	190.08734	155.7
[M+CH3COO]-	204.10299	181.7
[M+Na-2H]-	166.06381	142.6
[M]+	145.08859	128.6
[M]-	145.08969	128.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe