CID 68343

544-47-8

Structural Information

Molecular Formula

C₈H₉ClN₂S

SMILES

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

InChI

InChI=1S/C8H9ClN2S/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)

InChIKey

YOCWIHYZDHPSHD-UHFFFAOYSA-N

Compound name

(4-chlorophenyl)methyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 7
References: 38
Patents: 200.0175 Da
Monoisotopic Mass: 2.3
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]+	201.02478	139.6
[M+Na]+	223.00672	147.6
[M-H]-	199.01022	143.0
[M+NH4]+	218.05132	159.5
[M+K]+	238.98066	142.2
[M+H-H2O]+	183.01476	134.7
[M+HCOO]-	245.01570	155.0
[M+CH3COO]-	259.03135	185.4
[M+Na-2H]-	220.99217	142.4
[M]+	200.01695	139.6
[M]-	200.01805	139.6

Literature stripe

literature stripe

Patent stripe

patents stripe