CID 215156

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

Structural Information

Molecular Formula
C10H11N3S
SMILES
CN1C(=NC(=N1)SC)C2=CC=CC=C2
InChI
InChI=1S/C10H11N3S/c1-13-9(11-10(12-13)14-2)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKey
FFPKQMAWGCUVQP-UHFFFAOYSA-N
Compound name
1-methyl-3-methylsulfanyl-5-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]+ 206.07465 142.4
[M+Na]+ 228.05659 153.7
[M-H]- 204.06009 146.3
[M+NH4]+ 223.10119 160.5
[M+K]+ 244.03053 149.7
[M+H-H2O]+ 188.06463 134.6
[M+HCOO]- 250.06557 160.2
[M+CH3COO]- 264.08122 155.9
[M+Na-2H]- 226.04204 145.0
[M]+ 205.06682 145.6
[M]- 205.06792 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.