CID 100661

86126-24-1

Structural Information

Molecular Formula
C14H17N3O2
SMILES
C1CN2C(=O)CN(CC(=O)N2C1)CC3=CC=CC=C3
InChI
InChI=1S/C14H17N3O2/c18-13-10-15(9-12-5-2-1-3-6-12)11-14(19)17-8-4-7-16(13)17/h1-3,5-6H,4,7-11H2
InChIKey
WRDMCKQOMLUWAA-UHFFFAOYSA-N
Compound name
3-benzyl-4,7,8,9-tetrahydro-2H-pyrazolo[1,2-a][1,2,5]triazepine-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.13208 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.13936 158.9
[M+Na]+ 282.12130 164.9
[M-H]- 258.12480 163.2
[M+NH4]+ 277.16590 173.2
[M+K]+ 298.09524 164.3
[M+H-H2O]+ 242.12934 149.1
[M+HCOO]- 304.13028 174.4
[M+CH3COO]- 318.14593 169.0
[M+Na-2H]- 280.10675 160.5
[M]+ 259.13153 153.0
[M]- 259.13263 153.0
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.