CID 829349

384847-90-9

Structural Information

Molecular Formula
C11H13N3S
SMILES
CC1=C(C(=CC=C1)N2C(=NNC2=S)C)C
InChI
InChI=1S/C11H13N3S/c1-7-5-4-6-10(8(7)2)14-9(3)12-13-11(14)15/h4-6H,1-3H3,(H,13,15)
InChIKey
GTAKZNPTPMSKQI-UHFFFAOYSA-N
Compound name
4-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

219.08302 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09030 147.2
[M+Na]+ 242.07224 159.5
[M-H]- 218.07574 150.3
[M+NH4]+ 237.11684 164.5
[M+K]+ 258.04618 153.6
[M+H-H2O]+ 202.08028 140.1
[M+HCOO]- 264.08122 163.1
[M+CH3COO]- 278.09687 160.2
[M+Na-2H]- 240.05769 147.3
[M]+ 219.08247 149.0
[M]- 219.08357 149.0
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