CID 107410078

4-(but-3-yn-1-yl)-1,2,4-triazolidine-3,5-dione

Structural Information

Molecular Formula
C6H7N3O2
SMILES
C#CCCN1C(=O)NNC1=O
InChI
InChI=1S/C6H7N3O2/c1-2-3-4-9-5(10)7-8-6(9)11/h1H,3-4H2,(H,7,10)(H,8,11)
InChIKey
NKSLHHGDKDIKSV-UHFFFAOYSA-N
Compound name
4-but-3-ynyl-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

153.05383 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.06111 128.1
[M+Na]+ 176.04305 139.4
[M-H]- 152.04655 123.9
[M+NH4]+ 171.08765 143.3
[M+K]+ 192.01699 135.6
[M+H-H2O]+ 136.05109 114.5
[M+HCOO]- 198.05203 142.3
[M+CH3COO]- 212.06768 178.0
[M+Na-2H]- 174.02850 131.7
[M]+ 153.05328 121.2
[M]- 153.05438 121.2
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.