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]+ 172.05391 134.0
[M+Na]+ 194.03585 144.2
[M-H]- 170.03935 134.5
[M+NH4]+ 189.08045 153.2
[M+K]+ 210.00979 142.6
[M+H-H2O]+ 154.04389 127.1
[M+HCOO]- 216.04483 150.7
[M+CH3COO]- 230.06048 177.6
[M+Na-2H]- 192.02130 135.7
[M]+ 171.04608 137.9
[M]- 171.04718 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