CID 72808

86126-25-2

Structural Information

Molecular Formula
C14H16ClN3O2
SMILES
C1CN2C(=O)CN(CC(=O)N2C1)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C14H16ClN3O2/c15-12-4-2-11(3-5-12)8-16-9-13(19)17-6-1-7-18(17)14(20)10-16/h2-5H,1,6-10H2
InChIKey
XWFGGHIYFIBTHQ-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)methyl]-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

293.0931 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.10038 165.4
[M+Na]+ 316.08232 173.7
[M-H]- 292.08582 169.6
[M+NH4]+ 311.12692 179.6
[M+K]+ 332.05626 171.8
[M+H-H2O]+ 276.09036 155.4
[M+HCOO]- 338.09130 176.6
[M+CH3COO]- 352.10695 175.5
[M+Na-2H]- 314.06777 166.0
[M]+ 293.09255 161.6
[M]- 293.09365 161.6
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.