CID 2758046

2,5-dibromophenyl isothiocyanate

Structural Information

Molecular Formula

C₇H₃Br₂NS

SMILES

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

InChI

InChI=1S/C7H3Br2NS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H

InChIKey

JYMRVQQSUHKIST-UHFFFAOYSA-N

Compound name

1,4-dibromo-2-isothiocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 290.8353 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]+	291.842576	122.2
[M+Na]+	313.824518	135.3
[M-H]-	289.828024	130.9
[M+NH4]+	308.869123	143.0
[M+K]+	329.798458	118.4
[M+H-H2O]+	273.832560	130.4
[M+HCOO]-	335.833501	137.8
[M+CH3COO]-	349.849151	203.8
[M+Na-2H]-	311.809966	130.2
[M]+	290.83475142	157.6
[M]-	290.83584858	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe