CID 15078206

15863-56-6

Structural Information

Molecular Formula

C₈H₇NO₂S₂

SMILES

CS(=O)(=O)C1=CC=C(C=C1)N=C=S

InChI

InChI=1S/C8H7NO2S2/c1-13(10,11)8-4-2-7(3-5-8)9-6-12/h2-5H,1H3

InChIKey

VSEGGIPVCHEXNW-UHFFFAOYSA-N

Compound name

1-isothiocyanato-4-methylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 212.99182 Da
Monoisotopic Mass: 2.6
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]+	213.99910	142.1
[M+Na]+	235.98104	151.8
[M-H]-	211.98454	147.4
[M+NH4]+	231.02564	161.8
[M+K]+	251.95498	146.9
[M+H-H2O]+	195.98908	136.1
[M+HCOO]-	257.99002	157.8
[M+CH3COO]-	272.00567	185.8
[M+Na-2H]-	233.96649	145.9
[M]+	212.99127	145.2
[M]-	212.99237	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe