CID 58712

101670-67-1

Structural Information

Molecular Formula

C₉H₃N₃S₃

SMILES

C1=C(C=C(C=C1N=C=S)N=C=S)N=C=S

InChI

InChI=1S/C9H3N3S3/c13-4-10-7-1-8(11-5-14)3-9(2-7)12-6-15/h1-3H

InChIKey

LLJPDGVAIMDGFS-UHFFFAOYSA-N

Compound name

1,3,5-triisothiocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 248.94891 Da
Monoisotopic Mass: 6.1
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]+	249.956186	150.8
[M+Na]+	271.938128	160.3
[M-H]-	247.941634	157.3
[M+NH4]+	266.982733	169.2
[M+K]+	287.912068	151.5
[M+H-H2O]+	231.946170	142.8
[M+HCOO]-	293.947111	165.0
[M+CH3COO]-	307.962761	202.4
[M+Na-2H]-	269.923576	153.0
[M]+	248.94836142	151.7
[M]-	248.94945858	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe