CID 118796999

1,5-dichloro-3-fluoro-2-isothiocyanatobenzene

Structural Information

Molecular Formula

C₇H₂Cl₂FNS

SMILES

C1=C(C=C(C(=C1F)N=C=S)Cl)Cl

InChI

InChI=1S/C7H2Cl2FNS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H

InChIKey

PVTTZZSJLBWJDF-UHFFFAOYSA-N

Compound name

1,5-dichloro-3-fluoro-2-isothiocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 220.92691 Da
Monoisotopic Mass: 4.7
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]+	221.93419	136.2
[M+Na]+	243.91613	148.4
[M-H]-	219.91963	140.5
[M+NH4]+	238.96073	157.4
[M+K]+	259.89007	142.0
[M+H-H2O]+	203.92417	131.9
[M+HCOO]-	265.92511	148.1
[M+CH3COO]-	279.94076	188.7
[M+Na-2H]-	241.90158	139.0
[M]+	220.92636	139.9
[M]-	220.92746	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe