CID 2364771

522626-00-2

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 148.3
[M+Na]+ 263.01287 159.4
[M-H]- 239.01637 151.4
[M+NH4]+ 258.05747 164.9
[M+K]+ 278.98681 153.5
[M+H-H2O]+ 223.02091 140.5
[M+HCOO]- 285.02185 161.8
[M+CH3COO]- 299.03750 160.7
[M+Na-2H]- 260.99832 150.5
[M]+ 240.02310 151.0
[M]- 240.02420 151.0
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.