CID 19852821

39479-97-5

Structural Information

Molecular Formula

C₈H₄ClF₂NO₂

SMILES

C1=CC(=C(C=C1N=C=O)Cl)OC(F)F

InChI

InChI=1S/C8H4ClF2NO2/c9-6-3-5(12-4-13)1-2-7(6)14-8(10)11/h1-3,8H

InChIKey

ARTMPJBCJHOVJE-UHFFFAOYSA-N

Compound name

2-chloro-1-(difluoromethoxy)-4-isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 218.98987 Da
Monoisotopic Mass: 4.3
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]+	219.99715	136.9
[M+Na]+	241.97909	147.4
[M-H]-	217.98259	139.9
[M+NH4]+	237.02369	156.9
[M+K]+	257.95303	144.0
[M+H-H2O]+	201.98713	130.1
[M+HCOO]-	263.98807	157.6
[M+CH3COO]-	278.00372	189.7
[M+Na-2H]-	239.96454	142.3
[M]+	218.98932	139.0
[M]-	218.99042	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe