CID 11116508

134520-75-5

Structural Information

Molecular Formula
C6H9N3OS
SMILES
CC(=O)CSC1=NN=CN1C
InChI
InChI=1S/C6H9N3OS/c1-5(10)3-11-6-8-7-4-9(6)2/h4H,3H2,1-2H3
InChIKey
QDMAIZVLPCUFDU-UHFFFAOYSA-N
Compound name
1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

171.04663 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.053906 134.0
[M+Na]+ 194.035848 144.2
[M-H]- 170.039354 134.5
[M+NH4]+ 189.080453 153.2
[M+K]+ 210.009788 142.6
[M+H-H2O]+ 154.043890 127.1
[M+HCOO]- 216.044831 150.7
[M+CH3COO]- 230.060481 177.6
[M+Na-2H]- 192.021296 135.7
[M]+ 171.04608142 137.9
[M]- 171.04717858 137.9
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

patents stripe