CID 3088280

117258-29-4

Structural Information

Molecular Formula
C7H7N3OS
SMILES
CN1C(=NNC1=O)C2=CC=CS2
InChI
InChI=1S/C7H7N3OS/c1-10-6(8-9-7(10)11)5-3-2-4-12-5/h2-4H,1H3,(H,9,11)
InChIKey
RGXRZHGPTUWEOH-UHFFFAOYSA-N
Compound name
4-methyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

181.03099 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.03827 136.1
[M+Na]+ 204.02021 148.9
[M+NH4]+ 199.06481 143.9
[M+K]+ 219.99415 144.9
[M-H]- 180.02371 137.3
[M+Na-2H]- 202.00566 142.5
[M]+ 181.03044 138.5
[M]- 181.03154 138.5
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