CID 28908396

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

Structural Information

Molecular Formula
C9H8ClN3S
SMILES
C1=CC(=CC=C1CC2=NSC(=N2)N)Cl
InChI
InChI=1S/C9H8ClN3S/c10-7-3-1-6(2-4-7)5-8-12-9(11)14-13-8/h1-4H,5H2,(H2,11,12,13)
InChIKey
JWAYTUKSNQYFFX-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.01274 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.020016 144.7
[M+Na]+ 248.001958 155.8
[M-H]- 224.005464 149.3
[M+NH4]+ 243.046563 163.3
[M+K]+ 263.975898 150.1
[M+H-H2O]+ 208.010000 137.9
[M+HCOO]- 270.010941 159.6
[M+CH3COO]- 284.026591 157.9
[M+Na-2H]- 245.987406 147.0
[M]+ 225.01219142 147.1
[M]- 225.01328858 147.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.