CID 34179

Isothiocyanic acid, m-phenylenedimethylene ester

Structural Information

Molecular Formula

C₁₀H₈N₂S₂

SMILES

C1=CC(=CC(=C1)CN=C=S)CN=C=S

InChI

InChI=1S/C10H8N2S2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4H,5-6H2

InChIKey

MSYVWTFRPITMBO-UHFFFAOYSA-N

Compound name

1,3-bis(isothiocyanatomethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 296
Patents: 220.0129 Da
Monoisotopic Mass: 4.5
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	147.3
[M+Na]+	243.00212	158.6
[M+NH4]+	238.04672	156.3
[M+K]+	258.97606	146.6
[M-H]-	219.00562	151.5
[M+Na-2H]-	240.98757	153.7
[M]+	220.01235	150.9
[M]-	220.01345	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe