CID 903937

3-[(4-chlorobenzyl)sulfanyl]-4-methyl-4h-1,2,4-triazole

Structural Information

Molecular Formula
C10H10ClN3S
SMILES
CN1C=NN=C1SCC2=CC=C(C=C2)Cl
InChI
InChI=1S/C10H10ClN3S/c1-14-7-12-13-10(14)15-6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3
InChIKey
SHRLSJRAYJBMNC-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
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 148.5
[M+Na]+ 262.01762 160.2
[M-H]- 238.02112 152.1
[M+NH4]+ 257.06222 165.9
[M+K]+ 277.99156 154.7
[M+H-H2O]+ 222.02566 140.9
[M+HCOO]- 284.02660 161.4
[M+CH3COO]- 298.04225 161.4
[M+Na-2H]- 260.00307 150.5
[M]+ 239.02785 153.3
[M]- 239.02895 153.3
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

No patent data available for this compound.