CID 4460705

P-xylylene dithiocyanate

Structural Information

Molecular Formula

C₁₀H₈N₂S₂

SMILES

C1=CC(=CC=C1CSC#N)CSC#N

InChI

InChI=1S/C10H8N2S2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12/h1-4H,5-6H2

InChIKey

ZMFLUYPLYCZQDR-UHFFFAOYSA-N

Compound name

[4-(thiocyanatomethyl)phenyl]methyl thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 25
Patents: 220.0129 Da
Monoisotopic Mass: 2.9
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]+	221.02018	164.2
[M+Na]+	243.00212	175.2
[M-H]-	219.00562	169.5
[M+NH4]+	238.04672	177.6
[M+K]+	258.97606	171.7
[M+H-H2O]+	203.01016	150.0
[M+HCOO]-	265.01110	169.9
[M+CH3COO]-	279.02675	217.4
[M+Na-2H]-	240.98757	163.9
[M]+	220.01235	159.0
[M]-	220.01345	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe