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

6
Patents

181.03099 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.038266 134.0
[M+Na]+ 204.020208 147.2
[M-H]- 180.023714 137.8
[M+NH4]+ 199.064813 154.2
[M+K]+ 219.994148 143.6
[M+H-H2O]+ 164.028250 127.5
[M+HCOO]- 226.029191 153.9
[M+CH3COO]- 240.044841 148.7
[M+Na-2H]- 202.005656 135.7
[M]+ 181.03044142 137.4
[M]- 181.03153858 137.4
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