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]+ 226.02002 144.7
[M+Na]+ 248.00196 155.8
[M-H]- 224.00546 149.3
[M+NH4]+ 243.04656 163.3
[M+K]+ 263.97590 150.1
[M+H-H2O]+ 208.01000 137.9
[M+HCOO]- 270.01094 159.6
[M+CH3COO]- 284.02659 157.9
[M+Na-2H]- 245.98741 147.0
[M]+ 225.01219 147.1
[M]- 225.01329 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.