CID 348494

22816-60-0

Structural Information

Molecular Formula

C₈H₈Cl₂N₂S

SMILES

C1=CC(=C(C=C1CSC(=N)N)Cl)Cl

InChI

InChI=1S/C8H8Cl2N2S/c9-6-2-1-5(3-7(6)10)4-13-8(11)12/h1-3H,4H2,(H3,11,12)

InChIKey

LZTCFLDZLBOLDW-UHFFFAOYSA-N

Compound name

(3,4-dichlorophenyl)methyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 33
References: 16
Patents: 233.97853 Da
Monoisotopic Mass: 3.4
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]+	234.98581	145.7
[M+Na]+	256.96775	154.6
[M-H]-	232.97125	148.8
[M+NH4]+	252.01235	164.8
[M+K]+	272.94169	148.1
[M+H-H2O]+	216.97579	142.0
[M+HCOO]-	278.97673	156.0
[M+CH3COO]-	292.99238	191.2
[M+Na-2H]-	254.95320	147.0
[M]+	233.97798	147.1
[M]-	233.97908	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe