CID 3039313

1-methyl-5-(methylthio)-3-phenyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C10H11N3S
SMILES
CN1C(=NC(=N1)C2=CC=CC=C2)SC
InChI
InChI=1S/C10H11N3S/c1-13-10(14-2)11-9(12-13)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKey
WUJXPLXQMNCTSV-UHFFFAOYSA-N
Compound name
1-methyl-5-methylsulfanyl-3-phenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

205.06737 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.074646 142.4
[M+Na]+ 228.056588 153.7
[M-H]- 204.060094 146.3
[M+NH4]+ 223.101193 160.5
[M+K]+ 244.030528 149.7
[M+H-H2O]+ 188.064630 134.6
[M+HCOO]- 250.065571 160.2
[M+CH3COO]- 264.081221 155.9
[M+Na-2H]- 226.042036 145.0
[M]+ 205.06682142 145.6
[M]- 205.06791858 145.6
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

No patent data available for this compound.