CID 94416

4-isopropylphenyl isocyanate

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

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

InChI

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

InChIKey

PJVRNNRZWASOIT-UHFFFAOYSA-N

Compound name

1-isocyanato-4-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1403
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	132.6
[M+Na]+	184.07328	140.5
[M-H]-	160.07678	137.9
[M+NH4]+	179.11788	154.0
[M+K]+	200.04722	139.1
[M+H-H2O]+	144.08132	126.6
[M+HCOO]-	206.08226	159.0
[M+CH3COO]-	220.09791	183.4
[M+Na-2H]-	182.05873	139.2
[M]+	161.08351	133.7
[M]-	161.08461	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe