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 149.8
[M+Na]+ 257.04675 159.5
[M-H]- 233.05025 150.7
[M+NH4]+ 252.09135 163.9
[M+K]+ 273.02069 154.7
[M+H-H2O]+ 217.05479 141.3
[M+HCOO]- 279.05573 164.1
[M+CH3COO]- 293.07138 161.2
[M+Na-2H]- 255.03220 151.6
[M]+ 234.05698 151.3
[M]- 234.05808 151.3
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.