CID 15958266

Schembl4709188

Structural Information

Molecular Formula
C19H21N3O4
SMILES
C1CCC(CC1)CCC2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=COC=C4
InChI
InChI=1S/C19H21N3O4/c23-18-14(7-6-12-4-2-1-3-5-12)17(13-8-9-26-11-13)20-16-10-15(19(24)25)21-22(16)18/h8-12,21H,1-7H2,(H,24,25)
InChIKey
PCNULALPRNKPGD-UHFFFAOYSA-N
Compound name
6-(2-cyclohexylethyl)-5-(furan-3-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

355.1532 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.16048 181.5
[M+Na]+ 378.14242 188.7
[M-H]- 354.14592 187.0
[M+NH4]+ 373.18702 191.7
[M+K]+ 394.11636 184.0
[M+H-H2O]+ 338.15046 172.6
[M+HCOO]- 400.15140 196.1
[M+CH3COO]- 414.16705 190.8
[M+Na-2H]- 376.12787 180.1
[M]+ 355.15265 181.1
[M]- 355.15375 181.1
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