CID 6445416

Ur 79

Structural Information

Molecular Formula
C12H13N3O2
SMILES
C/C=C/CN1C(=O)NC(=O)N1C2=CC=CC=C2
InChI
InChI=1S/C12H13N3O2/c1-2-3-9-14-11(16)13-12(17)15(14)10-7-5-4-6-8-10/h2-8H,9H2,1H3,(H,13,16,17)/b3-2+
InChIKey
PYSKKWDUGFJANK-NSCUHMNNSA-N
Compound name
1-[(E)-but-2-enyl]-2-phenyl-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.10077 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.10805 151.9
[M+Na]+ 254.08999 165.3
[M+NH4]+ 249.13459 157.7
[M+K]+ 270.06393 160.8
[M-H]- 230.09349 152.4
[M+Na-2H]- 252.07544 158.2
[M]+ 231.10022 153.7
[M]- 231.10132 153.7
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.