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]+ 197.049166 139.6
[M+Na]+ 219.031108 150.2
[M-H]- 195.034614 140.8
[M+NH4]+ 214.075713 158.7
[M+K]+ 235.005048 146.7
[M+H-H2O]+ 179.039150 132.9
[M+HCOO]- 241.040091 155.2
[M+CH3COO]- 255.055741 152.4
[M+Na-2H]- 217.016556 142.5
[M]+ 196.04134142 140.0
[M]- 196.04243858 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.