CID 702289

5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-amine

Structural Information

Molecular Formula
C9H8ClN3S
SMILES
C1=CC(=CC=C1CC2=NN=C(S2)N)Cl
InChI
InChI=1S/C9H8ClN3S/c10-7-3-1-6(2-4-7)5-8-12-13-9(11)14-8/h1-4H,5H2,(H2,11,13)
InChIKey
BFEQYHQYYNNVEL-UHFFFAOYSA-N
Compound name
5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

43
Patents

225.01274 Da
Monoisotopic Mass

2.6
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

literature stripe

Patent stripe

patents stripe