CID 3087964

Brn 5098156

Structural Information

Molecular Formula
C13H12N4O2S
SMILES
CCOC1=CC=CC=C1C2=NN3C(=N)CC(=O)N=C3S2
InChI
InChI=1S/C13H12N4O2S/c1-2-19-9-6-4-3-5-8(9)12-16-17-10(14)7-11(18)15-13(17)20-12/h3-6,14H,2,7H2,1H3
InChIKey
NSGAHSHMJCJEFR-UHFFFAOYSA-N
Compound name
2-(2-ethoxyphenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.06808 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.07536 163.4
[M+Na]+ 311.05730 173.5
[M-H]- 287.06080 167.8
[M+NH4]+ 306.10190 178.5
[M+K]+ 327.03124 168.3
[M+H-H2O]+ 271.06534 155.3
[M+HCOO]- 333.06628 178.9
[M+CH3COO]- 347.08193 174.8
[M+Na-2H]- 309.04275 165.4
[M]+ 288.06753 165.3
[M]- 288.06863 165.3
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.