CID 60148509

Chembl3086346

Structural Information

Molecular Formula
C21H28N2O3
SMILES
CCCCCCC(C)(C)C1=CC(=O)C2=C(C1=O)OC(C3=C2NN=C3)(C)C
InChI
InChI=1S/C21H28N2O3/c1-6-7-8-9-10-20(2,3)13-11-15(24)16-17-14(12-22-23-17)21(4,5)26-19(16)18(13)25/h11-12H,6-10H2,1-5H3,(H,22,23)
InChIKey
XRDIITMVNDBOHN-UHFFFAOYSA-N
Compound name
4,4-dimethyl-7-(2-methyloctan-2-yl)-1H-chromeno[4,3-c]pyrazole-6,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

356.21 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.21728 188.2
[M+Na]+ 379.19922 199.4
[M+NH4]+ 374.24382 195.5
[M+K]+ 395.17316 193.4
[M-H]- 355.20272 189.0
[M+Na-2H]- 377.18467 189.9
[M]+ 356.20945 190.1
[M]- 356.21055 190.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.