CID 62898094

6-[(4-methyl-5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile

Structural Information

Molecular Formula
C9H7N5OS
SMILES
CN1C(=O)NN=C1SC2=NC=C(C=C2)C#N
InChI
InChI=1S/C9H7N5OS/c1-14-8(15)12-13-9(14)16-7-3-2-6(4-10)5-11-7/h2-3,5H,1H3,(H,12,15)
InChIKey
DLCUMMORQHKRNN-UHFFFAOYSA-N
Compound name
6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.03712 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.04440 149.5
[M+Na]+ 256.02634 162.1
[M-H]- 232.02984 149.7
[M+NH4]+ 251.07094 162.2
[M+K]+ 272.00028 157.5
[M+H-H2O]+ 216.03438 134.2
[M+HCOO]- 278.03532 161.3
[M+CH3COO]- 292.05097 159.8
[M+Na-2H]- 254.01179 150.9
[M]+ 233.03657 146.1
[M]- 233.03767 146.1
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.