CID 11983909

16588-75-3

Structural Information

Molecular Formula

C₉H₆F₃NO₂

SMILES

COC1=C(C=C(C=C1)C(F)(F)F)N=C=O

InChI

InChI=1S/C9H6F3NO2/c1-15-8-3-2-6(9(10,11)12)4-7(8)13-5-14/h2-4H,1H3

InChIKey

YMQVJIXUIXHEGG-UHFFFAOYSA-N

Compound name

2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 272
Patents: 217.03506 Da
Monoisotopic Mass: 3.6
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]+	218.04234	147.5
[M+Na]+	240.02428	156.7
[M+NH4]+	235.06888	152.6
[M+K]+	255.99822	151.4
[M-H]-	216.02778	144.8
[M+Na-2H]-	238.00973	151.8
[M]+	217.03451	147.7
[M]-	217.03561	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe