CID 387564

Nsc681521

Structural Information

Molecular Formula
C12H14N4O3
SMILES
CCC1=NNC(=O)N1N2C(=O)C3CC=CCC3C2=O
InChI
InChI=1S/C12H14N4O3/c1-2-9-13-14-12(19)15(9)16-10(17)7-5-3-4-6-8(7)11(16)18/h3-4,7-8H,2,5-6H2,1H3,(H,14,19)
InChIKey
IBTIDGSNJWDMFM-UHFFFAOYSA-N
Compound name
2-(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1066 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.11388 159.8
[M+Na]+ 285.09582 169.9
[M-H]- 261.09932 161.8
[M+NH4]+ 280.14042 175.2
[M+K]+ 301.06976 165.4
[M+H-H2O]+ 245.10386 151.7
[M+HCOO]- 307.10480 176.1
[M+CH3COO]- 321.12045 193.4
[M+Na-2H]- 283.08127 158.9
[M]+ 262.10605 158.7
[M]- 262.10715 158.7
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.