CID 155978336

1-chloro-4,5-difluoro-2-isocyanatobenzene

Structural Information

Molecular Formula

C₇H₂ClF₂NO

SMILES

C1=C(C(=CC(=C1F)F)Cl)N=C=O

InChI

InChI=1S/C7H2ClF2NO/c8-4-1-5(9)6(10)2-7(4)11-3-12/h1-2H

InChIKey

RUXBWOQINSEKHV-UHFFFAOYSA-N

Compound name

1-chloro-4,5-difluoro-2-isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 188.9793 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]+	189.98658	131.5
[M+Na]+	211.96852	144.2
[M+NH4]+	207.01312	139.1
[M+K]+	227.94246	137.3
[M-H]-	187.97202	131.6
[M+Na-2H]-	209.95397	138.1
[M]+	188.97875	133.4
[M]-	188.97985	133.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe