CID 57430093

639863-75-5

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

CC(C)COC1=CC=C(C=C1)CN=C=O

InChI

InChI=1S/C12H15NO2/c1-10(2)8-15-12-5-3-11(4-6-12)7-13-9-14/h3-6,10H,7-8H2,1-2H3

InChIKey

BPILZXNFTZZYJJ-UHFFFAOYSA-N

Compound name

1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 202
Patents: 205.11028 Da
Monoisotopic Mass: 4.0
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	146.3
[M+Na]+	228.09950	158.2
[M+NH4]+	223.14410	154.1
[M+K]+	244.07344	151.3
[M-H]-	204.10300	148.8
[M+Na-2H]-	226.08495	152.9
[M]+	205.10973	148.6
[M]-	205.11083	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe