CID 213226

25812-76-4

Structural Information

Molecular Formula
C10H11N3S
SMILES
CN1C(=NN=C1SC)C2=CC=CC=C2
InChI
InChI=1S/C10H11N3S/c1-13-9(11-12-10(13)14-2)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKey
YQMPWJBMMZNZRK-UHFFFAOYSA-N
Compound name
4-methyl-3-methylsulfanyl-5-phenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

18
Patents

205.06737 Da
Monoisotopic Mass

1.9
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

patents stripe