CID 15958254

Chembl585660

Structural Information

Molecular Formula
C17H17N3O3S
SMILES
C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=CC=CS4
InChI
InChI=1S/C17H17N3O3S/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
UQEVEKCECFHBCY-UHFFFAOYSA-N
Compound name
6-cyclohexyl-7-oxo-5-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

343.09906 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.10634 177.7
[M+Na]+ 366.08828 186.8
[M-H]- 342.09178 183.2
[M+NH4]+ 361.13288 190.9
[M+K]+ 382.06222 180.7
[M+H-H2O]+ 326.09632 170.5
[M+HCOO]- 388.09726 189.5
[M+CH3COO]- 402.11291 187.6
[M+Na-2H]- 364.07373 174.8
[M]+ 343.09851 177.7
[M]- 343.09961 177.7
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