CID 15958252

Chembl585662

Structural Information

Molecular Formula
C17H17N3O4
SMILES
C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=CC=CO4
InChI
InChI=1S/C17H17N3O4/c21-16-14(10-5-2-1-3-6-10)15(12-7-4-8-24-12)18-13-9-11(17(22)23)19-20(13)16/h4,7-10,19H,1-3,5-6H2,(H,22,23)
InChIKey
MOYBSECGIZZCIW-UHFFFAOYSA-N
Compound name
6-cyclohexyl-5-(furan-2-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

327.12192 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.12920 172.7
[M+Na]+ 350.11114 180.8
[M-H]- 326.11464 178.6
[M+NH4]+ 345.15574 184.1
[M+K]+ 366.08508 176.6
[M+H-H2O]+ 310.11918 164.2
[M+HCOO]- 372.12012 188.0
[M+CH3COO]- 386.13577 182.8
[M+Na-2H]- 348.09659 172.3
[M]+ 327.12137 171.7
[M]- 327.12247 171.7
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

patents stripe