CID 387567

Nsc681524

Structural Information

Molecular Formula
C17H18N4O3
SMILES
C1CCC2C(C1)C(=O)N(C2=O)N3C(=NNC3=O)CC4=CC=CC=C4
InChI
InChI=1S/C17H18N4O3/c22-15-12-8-4-5-9-13(12)16(23)21(15)20-14(18-19-17(20)24)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,19,24)
InChIKey
LZKYMKWCDMLTJE-UHFFFAOYSA-N
Compound name
2-(3-benzyl-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

326.13788 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.14516 177.0
[M+Na]+ 349.12710 185.0
[M-H]- 325.13060 181.6
[M+NH4]+ 344.17170 189.1
[M+K]+ 365.10104 179.0
[M+H-H2O]+ 309.13514 167.1
[M+HCOO]- 371.13608 191.4
[M+CH3COO]- 385.15173 186.3
[M+Na-2H]- 347.11255 174.5
[M]+ 326.13733 173.6
[M]- 326.13843 173.6
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.