CID 9964525

201611-85-0

Structural Information

Molecular Formula

C₁₁H₁₁NS₂

SMILES

CC(C)(C#N)SC(=S)C1=CC=CC=C1

InChI

InChI=1S/C11H11NS2/c1-11(2,8-12)14-10(13)9-6-4-3-5-7-9/h3-7H,1-2H3

InChIKey

IDSLBLWCPSAZBL-UHFFFAOYSA-N

Compound name

2-cyanopropan-2-yl benzenecarbodithioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1995
Patents: 221.0333 Da
Monoisotopic Mass: 3.3
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]+	222.04058	158.8
[M+Na]+	244.02252	168.6
[M-H]-	220.02602	163.0
[M+NH4]+	239.06712	176.4
[M+K]+	259.99646	164.3
[M+H-H2O]+	204.03056	147.0
[M+HCOO]-	266.03150	166.7
[M+CH3COO]-	280.04715	198.4
[M+Na-2H]-	242.00797	159.3
[M]+	221.03275	155.5
[M]-	221.03385	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe