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[3,4-d]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]+ 357.217276 190.0
[M+Na]+ 379.199218 198.7
[M-H]- 355.202724 191.9
[M+NH4]+ 374.243823 204.8
[M+K]+ 395.173158 194.1
[M+H-H2O]+ 339.207260 183.2
[M+HCOO]- 401.208201 202.0
[M+CH3COO]- 415.223851 216.5
[M+Na-2H]- 377.184666 192.3
[M]+ 356.20945142 193.9
[M]- 356.21054858 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.