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 190.0
[M+Na]+ 379.19922 198.7
[M-H]- 355.20272 191.9
[M+NH4]+ 374.24382 204.8
[M+K]+ 395.17316 194.1
[M+H-H2O]+ 339.20726 183.2
[M+HCOO]- 401.20820 202.0
[M+CH3COO]- 415.22385 216.5
[M+Na-2H]- 377.18467 192.3
[M]+ 356.20945 193.9
[M]- 356.21055 193.9
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.