CID 106516050

1693650-23-5

Structural Information

Molecular Formula
C8H7N3O2S
SMILES
COC1=NC=C(C=C1)C2=NNC(=O)S2
InChI
InChI=1S/C8H7N3O2S/c1-13-6-3-2-5(4-9-6)7-10-11-8(12)14-7/h2-4H,1H3,(H,11,12)
InChIKey
QVQDOXIUHFWJDA-UHFFFAOYSA-N
Compound name
5-(6-methoxypyridin-3-yl)-3H-1,3,4-thiadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.0259 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.03318 140.7
[M+Na]+ 232.01512 152.2
[M-H]- 208.01862 143.5
[M+NH4]+ 227.05972 157.6
[M+K]+ 247.98906 148.1
[M+H-H2O]+ 192.02316 133.3
[M+HCOO]- 254.02410 158.2
[M+CH3COO]- 268.03975 153.9
[M+Na-2H]- 230.00057 143.9
[M]+ 209.02535 143.4
[M]- 209.02645 143.4
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.