CID 12258390

(2-isocyanatopropyl)benzene

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

CC(CC1=CC=CC=C1)N=C=O

InChI

InChI=1S/C10H11NO/c1-9(11-8-12)7-10-5-3-2-4-6-10/h2-6,9H,7H2,1H3

InChIKey

JWGFMJHWOOMGMK-UHFFFAOYSA-N

Compound name

2-isocyanatopropylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 151
Patents: 161.08406 Da
Monoisotopic Mass: 3.4
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]+	162.091336	133.3
[M+Na]+	184.073278	140.3
[M-H]-	160.076784	138.2
[M+NH4]+	179.117883	154.4
[M+K]+	200.047218	138.8
[M+H-H2O]+	144.081320	127.0
[M+HCOO]-	206.082261	159.8
[M+CH3COO]-	220.097911	182.2
[M+Na-2H]-	182.058726	140.6
[M]+	161.08351142	134.1
[M]-	161.08460858	134.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe