CID 3007106

67465-03-6

Structural Information

Molecular Formula
C10H10N4OS
SMILES
CC(=O)CSC1=NNC(=N1)C2=CC=NC=C2
InChI
InChI=1S/C10H10N4OS/c1-7(15)6-16-10-12-9(13-14-10)8-2-4-11-5-3-8/h2-5H,6H2,1H3,(H,12,13,14)
InChIKey
ZNGITIZOGUCWOQ-UHFFFAOYSA-N
Compound name
1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.05753 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.06481 150.5
[M+Na]+ 257.04675 162.8
[M+NH4]+ 252.09135 157.1
[M+K]+ 273.02069 157.0
[M-H]- 233.05025 151.2
[M+Na-2H]- 255.03220 156.8
[M]+ 234.05698 152.7
[M]- 234.05808 152.7
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.