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]+ 226.154996 148.7
[M+Na]+ 248.136938 154.2
[M-H]- 224.140444 150.0
[M+NH4]+ 243.181543 164.7
[M+K]+ 264.110878 155.6
[M+H-H2O]+ 208.144980 140.1
[M+HCOO]- 270.145921 162.9
[M+CH3COO]- 284.161571 192.4
[M+Na-2H]- 246.122386 149.0
[M]+ 225.14717142 143.7
[M]- 225.14826858 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