CID 3668594

39181-49-2

Structural Information

Molecular Formula

C₉H₈ClN₃S

SMILES

C1=CC(=CC(=C1)Cl)CC2=NN=C(S2)N

InChI

InChI=1S/C9H8ClN3S/c10-7-3-1-2-6(4-7)5-8-12-13-9(11)14-8/h1-4H,5H2,(H2,11,13)

InChIKey

JYCFJJIHQAFOMS-UHFFFAOYSA-N

Compound name

5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 225.01274 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]+	226.02002	145.3
[M+Na]+	248.00196	159.2
[M+NH4]+	243.04656	154.6
[M+K]+	263.97590	151.5
[M-H]-	224.00546	149.3
[M+Na-2H]-	245.98741	153.3
[M]+	225.01219	149.1
[M]-	225.01329	149.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe