CID 388172

Nsc682737

Structural Information

Molecular Formula
C15H19N3O4
SMILES
CCCCCC(=O)N1C(=O)N(C(=O)N1)C2=CC=C(C=C2)OC
InChI
InChI=1S/C15H19N3O4/c1-3-4-5-6-13(19)18-15(21)17(14(20)16-18)11-7-9-12(22-2)10-8-11/h7-10H,3-6H2,1-2H3,(H,16,20)
InChIKey
CRTYIWVQCGHCBH-UHFFFAOYSA-N
Compound name
1-hexanoyl-4-(4-methoxyphenyl)-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

305.13754 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.14482 169.0
[M+Na]+ 328.12676 178.4
[M-H]- 304.13026 171.2
[M+NH4]+ 323.17136 181.3
[M+K]+ 344.10070 174.1
[M+H-H2O]+ 288.13480 160.0
[M+HCOO]- 350.13574 188.6
[M+CH3COO]- 364.15139 201.5
[M+Na-2H]- 326.11221 169.4
[M]+ 305.13699 173.2
[M]- 305.13809 173.2
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.