CID 2364771

3-[(4-chlorobenzyl)thio]-4h-1,2,4-triazol-4-amine

Structural Information

Molecular Formula
C9H9ClN4S
SMILES
C1=CC(=CC=C1CSC2=NN=CN2N)Cl
InChI
InChI=1S/C9H9ClN4S/c10-8-3-1-7(2-4-8)5-15-9-13-12-6-14(9)11/h1-4,6H,5,11H2
InChIKey
FPDWAMOOVBHPKL-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.02365 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.03093 149.1
[M+Na]+ 263.01287 162.8
[M+NH4]+ 258.05747 157.6
[M+K]+ 278.98681 155.4
[M-H]- 239.01637 152.3
[M+Na-2H]- 260.99832 156.7
[M]+ 240.02310 152.6
[M]- 240.02420 152.6
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.