CID 163824

Mdl 19660

Structural Information

Molecular Formula
C10H10ClN3S
SMILES
CN1C(=NN(C1=S)C)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C10H10ClN3S/c1-13-9(12-14(2)10(13)15)7-3-5-8(11)6-4-7/h3-6H,1-2H3
InChIKey
BQGRNCIJMQGMBY-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

28
Patents

239.0284 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.03568 148.7
[M+Na]+ 262.01762 162.4
[M-H]- 238.02112 153.1
[M+NH4]+ 257.06222 166.7
[M+K]+ 277.99156 156.2
[M+H-H2O]+ 222.02566 141.8
[M+HCOO]- 284.02660 161.7
[M+CH3COO]- 298.04225 162.3
[M+Na-2H]- 260.00307 149.2
[M]+ 239.02785 153.6
[M]- 239.02895 153.6
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