CID 72807

86126-23-0

Structural Information

Molecular Formula
C11H19N3O2
SMILES
CC(C)CN1CC(=O)N2CCCN2C(=O)C1
InChI
InChI=1S/C11H19N3O2/c1-9(2)6-12-7-10(15)13-4-3-5-14(13)11(16)8-12/h9H,3-8H2,1-2H3
InChIKey
HKQIXBBMSZLOQN-UHFFFAOYSA-N
Compound name
3-(2-methylpropyl)-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

4
Patents

225.14772 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.15500 148.7
[M+Na]+ 248.13694 154.2
[M-H]- 224.14044 150.0
[M+NH4]+ 243.18154 164.7
[M+K]+ 264.11088 155.6
[M+H-H2O]+ 208.14498 140.1
[M+HCOO]- 270.14592 162.9
[M+CH3COO]- 284.16157 192.4
[M+Na-2H]- 246.12239 149.0
[M]+ 225.14717 143.7
[M]- 225.14827 143.7
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

patents stripe