CID 662931

Cardionogen 2

Structural Information

Molecular Formula
C16H13N5O2S
SMILES
COC1=C(C=C(C=C1)C2=NN3C(=NN=C3S2)C4=CC=CC=N4)OC
InChI
InChI=1S/C16H13N5O2S/c1-22-12-7-6-10(9-13(12)23-2)15-20-21-14(18-19-16(21)24-15)11-5-3-4-8-17-11/h3-9H,1-2H3
InChIKey
MEWRLQUBVOVSGN-UHFFFAOYSA-N
Compound name
6-(3,4-dimethoxyphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

339.079 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.08628 175.5
[M+Na]+ 362.06822 191.8
[M+NH4]+ 357.11282 182.7
[M+K]+ 378.04216 186.3
[M-H]- 338.07172 179.4
[M+Na-2H]- 360.05367 184.3
[M]+ 339.07845 179.5
[M]- 339.07955 179.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.