CID 3087962

Brn 5027626

Structural Information

Molecular Formula
C7H8N4OS
SMILES
CCC1=NN2C(=N)CC(=O)N=C2S1
InChI
InChI=1S/C7H8N4OS/c1-2-6-10-11-4(8)3-5(12)9-7(11)13-6/h8H,2-3H2,1H3
InChIKey
VFPSMRSXGATWOU-UHFFFAOYSA-N
Compound name
2-ethyl-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

196.04189 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04917 139.6
[M+Na]+ 219.03111 150.2
[M-H]- 195.03461 140.8
[M+NH4]+ 214.07571 158.7
[M+K]+ 235.00505 146.7
[M+H-H2O]+ 179.03915 132.9
[M+HCOO]- 241.04009 155.2
[M+CH3COO]- 255.05574 152.4
[M+Na-2H]- 217.01656 142.5
[M]+ 196.04134 140.0
[M]- 196.04244 140.0
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.