CID 215082

Ur 69

Structural Information

Molecular Formula
C13H17N3O2
SMILES
CCC(CC)N1C(=O)NC(=O)N1C2=CC=CC=C2
InChI
InChI=1S/C13H17N3O2/c1-3-10(4-2)15-12(17)14-13(18)16(15)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H,14,17,18)
InChIKey
XXTNQLFPGKIDCY-UHFFFAOYSA-N
Compound name
1-pentan-3-yl-2-phenyl-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.13208 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.13936 155.5
[M+Na]+ 270.12130 165.0
[M-H]- 246.12480 157.7
[M+NH4]+ 265.16590 170.2
[M+K]+ 286.09524 160.5
[M+H-H2O]+ 230.12934 146.9
[M+HCOO]- 292.13028 175.3
[M+CH3COO]- 306.14593 191.4
[M+Na-2H]- 268.10675 157.6
[M]+ 247.13153 156.7
[M]- 247.13263 156.7
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

patents stripe