CID 3075984

Brn 4184656

Structural Information

Molecular Formula
C8H9N3OS
SMILES
CN1C(=NN(C1=O)C)C2=CC=CS2
InChI
InChI=1S/C8H9N3OS/c1-10-7(6-4-3-5-13-6)9-11(2)8(10)12/h3-5H,1-2H3
InChIKey
HWUIMHNMMNELCP-UHFFFAOYSA-N
Compound name
2,4-dimethyl-5-thiophen-2-yl-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

195.04663 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.053906 137.8
[M+Na]+ 218.035848 151.9
[M-H]- 194.039354 143.2
[M+NH4]+ 213.080453 158.5
[M+K]+ 234.009788 148.8
[M+H-H2O]+ 178.043890 131.2
[M+HCOO]- 240.044831 158.8
[M+CH3COO]- 254.060481 153.1
[M+Na-2H]- 216.021296 138.7
[M]+ 195.04608142 143.8
[M]- 195.04717858 143.8
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