CID 15958160

Schembl4708703

Structural Information

Molecular Formula
C20H21N3O4S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=C(N3C(=C(C=N3)C(=O)O)N=C2)C4CCCCC4
InChI
InChI=1S/C20H21N3O4S/c1-28(26,27)15-9-7-13(8-10-15)16-11-21-19-17(20(24)25)12-22-23(19)18(16)14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,24,25)
InChIKey
KXFSITUDVMXIMC-UHFFFAOYSA-N
Compound name
7-cyclohexyl-6-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

399.12527 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.13255 193.5
[M+Na]+ 422.11449 201.6
[M-H]- 398.11799 199.4
[M+NH4]+ 417.15909 202.7
[M+K]+ 438.08843 195.7
[M+H-H2O]+ 382.12253 184.7
[M+HCOO]- 444.12347 203.2
[M+CH3COO]- 458.13912 202.0
[M+Na-2H]- 420.09994 193.8
[M]+ 399.12472 194.9
[M]- 399.12582 194.9
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