CID 67141

Benzenecarbodithioic acid

Structural Information

Molecular Formula

C₇H₆S₂

SMILES

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

InChI

InChI=1S/C7H6S2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

InChIKey

ZGRWZUDBZZBJQB-UHFFFAOYSA-N

Compound name

benzenecarbodithioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2928
Patents: 153.99109 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]+	154.99837	125.5
[M+Na]+	176.98031	134.2
[M-H]-	152.98381	129.5
[M+NH4]+	172.02491	147.3
[M+K]+	192.95425	130.3
[M+H-H2O]+	136.98835	120.4
[M+HCOO]-	198.98929	138.7
[M+CH3COO]-	213.00494	174.4
[M+Na-2H]-	174.96576	127.8
[M]+	153.99054	126.4
[M]-	153.99164	126.4

Literature stripe

literature stripe

Patent stripe

patents stripe