CID 178244299

2-(5-methyl-1h-1,2,4-triazol-3-yl)thiophene 1-oxide

Structural Information

Molecular Formula
C7H7N3OS
SMILES
CC1=NC(=NN1)C2=CC=CS2=O
InChI
InChI=1S/C7H7N3OS/c1-5-8-7(10-9-5)6-3-2-4-12(6)11/h2-4H,1H3,(H,8,9,10)
InChIKey
UFNQBQNTWUWPBH-UHFFFAOYSA-N
Compound name
2-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.03099 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.038266 135.2
[M+Na]+ 204.020208 147.3
[M-H]- 180.023714 138.5
[M+NH4]+ 199.064813 155.2
[M+K]+ 219.994148 144.0
[M+H-H2O]+ 164.028250 128.6
[M+HCOO]- 226.029191 153.6
[M+CH3COO]- 240.044841 149.3
[M+Na-2H]- 202.005656 136.0
[M]+ 181.03044142 137.2
[M]- 181.03153858 137.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.