CID 519921

2,4,6-tribromophenyl isothiocyanate

Structural Information

Molecular Formula

C₇H₂Br₃NS

SMILES

C1=C(C=C(C(=C1Br)N=C=S)Br)Br

InChI

InChI=1S/C7H2Br3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H

InChIKey

ACYYDRJUIUJDCG-UHFFFAOYSA-N

Compound name

1,3,5-tribromo-2-isothiocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 368.74582 Da
Monoisotopic Mass: 5.4
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]+	369.75310	123.5
[M+Na]+	391.73504	133.6
[M-H]-	367.73854	130.5
[M+NH4]+	386.77964	139.3
[M+K]+	407.70898	116.9
[M+H-H2O]+	351.74308	138.3
[M+HCOO]-	413.74402	133.5
[M+CH3COO]-	427.75967	222.4
[M+Na-2H]-	389.72049	129.9
[M]+	368.74527	165.5
[M]-	368.74637	165.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe