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 176.0
[M+Na]+ 362.06822 189.7
[M-H]- 338.07172 182.9
[M+NH4]+ 357.11282 188.6
[M+K]+ 378.04216 184.1
[M+H-H2O]+ 322.07626 166.9
[M+HCOO]- 384.07720 193.1
[M+CH3COO]- 398.09285 188.0
[M+Na-2H]- 360.05367 177.2
[M]+ 339.07845 184.4
[M]- 339.07955 184.4
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.