CID 91797

2-isopropylphenyl isocyanate

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

CC(C)C1=CC=CC=C1N=C=O

InChI

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

InChIKey

MWBSQVPLYJZPTG-UHFFFAOYSA-N

Compound name

1-isocyanato-2-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 373
Patents: 161.08406 Da
Monoisotopic Mass: 3.8
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]+	162.09134	134.3
[M+Na]+	184.07328	147.0
[M+NH4]+	179.11788	143.0
[M+K]+	200.04722	140.1
[M-H]-	160.07678	137.3
[M+Na-2H]-	182.05873	141.9
[M]+	161.08351	136.9
[M]-	161.08461	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe