CID 604152

2094-99-7

Structural Information

Molecular Formula

C₁₃H₁₅NO

SMILES

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

InChI

InChI=1S/C13H15NO/c1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15/h5-8H,1H2,2-4H3

InChIKey

ZVEMLYIXBCTVOF-UHFFFAOYSA-N

Compound name

1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 10494
Patents: 201.11537 Da
Monoisotopic Mass: 4.6
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]+	202.12265	146.9
[M+Na]+	224.10459	158.8
[M+NH4]+	219.14919	154.6
[M+K]+	240.07853	152.3
[M-H]-	200.10809	148.9
[M+Na-2H]-	222.09004	153.5
[M]+	201.11482	149.1
[M]-	201.11592	149.1

Literature stripe

literature stripe

Patent stripe

patents stripe