CID 388168

Nsc682732

Structural Information

Molecular Formula
C12H16N4O3
SMILES
CCC1=NNC(=O)N1N2C(=O)C3CCCCC3C2=O
InChI
InChI=1S/C12H16N4O3/c1-2-9-13-14-12(19)15(9)16-10(17)7-5-3-4-6-8(7)11(16)18/h7-8H,2-6H2,1H3,(H,14,19)
InChIKey
JPGFPHFQUHXOEH-UHFFFAOYSA-N
Compound name
2-(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.12225 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.12953 161.5
[M+Na]+ 287.11147 170.6
[M-H]- 263.11497 163.1
[M+NH4]+ 282.15607 176.8
[M+K]+ 303.08541 166.3
[M+H-H2O]+ 247.11951 153.3
[M+HCOO]- 309.12045 176.3
[M+CH3COO]- 323.13610 193.8
[M+Na-2H]- 285.09692 159.6
[M]+ 264.12170 159.0
[M]- 264.12280 159.0
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.