CID 387566

Nsc681523

Structural Information

Molecular Formula
C16H14N4O3
SMILES
C1C=CCC2C1C(=O)N(C2=O)N3C(=NNC3=O)C4=CC=CC=C4
InChI
InChI=1S/C16H14N4O3/c21-14-11-8-4-5-9-12(11)15(22)20(14)19-13(17-18-16(19)23)10-6-2-1-3-7-10/h1-7,11-12H,8-9H2,(H,18,23)
InChIKey
GYYVITKSWGATRC-UHFFFAOYSA-N
Compound name
2-(5-oxo-3-phenyl-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

310.1066 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.11388 171.3
[M+Na]+ 333.09582 180.8
[M-H]- 309.09932 176.5
[M+NH4]+ 328.14042 184.2
[M+K]+ 349.06976 174.8
[M+H-H2O]+ 293.10386 161.7
[M+HCOO]- 355.10480 187.6
[M+CH3COO]- 369.12045 181.7
[M+Na-2H]- 331.08127 170.3
[M]+ 310.10605 169.0
[M]- 310.10715 169.0
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.