CID 4686395

5-tert-butyl-2-methoxyphenyl isocyanate

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

CC(C)(C)C1=CC(=C(C=C1)OC)N=C=O

InChI

InChI=1S/C12H15NO2/c1-12(2,3)9-5-6-11(15-4)10(7-9)13-8-14/h5-7H,1-4H3

InChIKey

WBSNUSBTYTUZJW-UHFFFAOYSA-N

Compound name

4-tert-butyl-2-isocyanato-1-methoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 107
Patents: 205.11028 Da
Monoisotopic Mass: 4.4
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]+	206.11756	144.3
[M+Na]+	228.09950	153.0
[M-H]-	204.10300	149.9
[M+NH4]+	223.14410	164.5
[M+K]+	244.07344	151.6
[M+H-H2O]+	188.10754	138.5
[M+HCOO]-	250.10848	169.8
[M+CH3COO]-	264.12413	191.4
[M+Na-2H]-	226.08495	151.1
[M]+	205.10973	148.1
[M]-	205.11083	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe