CID 4304043

Tolylene-2,6-diisothiocyanate

Structural Information

Molecular Formula

C₉H₆N₂S₂

SMILES

CC1=C(C=CC=C1N=C=S)N=C=S

InChI

InChI=1S/C9H6N2S2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3

InChIKey

AZXFPXMWSWRZLF-UHFFFAOYSA-N

Compound name

1,3-diisothiocyanato-2-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 133
Patents: 205.99724 Da
Monoisotopic Mass: 5.1
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]+	207.00452	139.6
[M+Na]+	228.98646	149.4
[M-H]-	204.98996	146.3
[M+NH4]+	224.03106	160.3
[M+K]+	244.96040	143.8
[M+H-H2O]+	188.99450	132.9
[M+HCOO]-	250.99544	158.2
[M+CH3COO]-	265.01109	192.2
[M+Na-2H]-	226.97191	142.3
[M]+	205.99669	142.2
[M]-	205.99779	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe